SDF/Mol File of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide (C22H26FN3O3)
Identification of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide Chemical Compound
![2D chemical structure image of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide](http://static.molinstincts.com/compound_common/2S-1-3-cyclopropyl-3-4-fluoro-3-methylphenyl-propanoyl-N-5-methyl-1-2-2D-structure-CT1060635828.png)
| Chemical Formula | C22H26FN3O3 |
|---|---|
| Molecular Weight | 399.458543 g/mol |
| IUPAC Name | (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide |
| SMILES String | Cc4cc(NC(=O)C1CCCN1C(=O)CC(C2CC2)c3ccc(F)c(C)c3)no4 |
| InChI | InChI=1S/C22H26FN3O3/c1-13-10-16(7-8-18(13)23)17(15-5-6-15)12-21(27)26-9-3-4-19(26)22(28)24-20-11-14(2)29-25-20/h7-8,10-11,15,17,19H,3-6,9,12H2,1-2H3,(H,24,25,28)/t17?,19-/m0/s1 |
| InChIKey | MDWXWDSQQNIDJT-NNBQYGFHSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide](http://static.molinstincts.com/compound_3d/2S-1-3-cyclopropyl-3-4-fluoro-3-methylphenyl-propanoyl-N-5-methyl-1-2-3D-structure-CT1060635828.png)
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Additional Information for Identifying (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide Molecule
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Chemical structure of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is available in chemical structure page of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
The molecular weight of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is available in molecular weight page of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
The chemical formula of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is given in chemical formula page of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is:
InChI=1S/C22H26FN3O3/c1-13-10-16(7-8-18(13)23)17(15-5-6-15)12-21(27)26-9-3-4-19(26)22(28)24-20-11-14(2)29-25-20/h7-8,10-11,15,17,19H,3-6,9,12H2,1-2H3,(H,24,25,28)/t17?,19-/m0/s1
It can provide a standard way to encode the molecular information of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide is:
InChIKey=MDWXWDSQQNIDJT-NNBQYGFHSA-N
The InChIKey may allow easier web searches for (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide, but it needs to be linked to the full InChI to get back to the original structure of the (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
The (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide including the registry numbers are listed below, if available:
None available.
(2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide formula? |
|---|
| C22H26FN3O3 |
| How many atoms and what elements are included in the (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide molecule? |
| 55 atom(s) - 26 Hydrogen atom(s), 22 Carbon atom(s), 3 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Fluorine atom(s) |
| How many chemical bonds and what kind of bonds are in the (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide structure? |
| 58 bond(s) - 32 non-H bond(s), 13 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 11 aromatic bond(s), 1 three-membered ring(s), 2 five-membered ring(s), 1 six-membered ring(s), 1 secondary amide(s) (aliphatic), 1 tertiary amide(s) (aliphatic), 1 Pyrrolidine(s), and 1 Isoxazole(s) |
| What’s the (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide’s molar mass? |
| 399.458543 g/mol |
| What’s the SMILES structure of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide? |
| Cc4cc(NC(=O)C1CCCN1C(=O)CC(C2CC2)c3ccc(F)c(C)c3)no4 |
| What’s the InChI code of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide? |
| InChI=1S/C22H26FN3O3/c1-13-10-16(7-8-18(13)23)17(15-5-6-15)12-21(27)26-9-3-4-19(26)22(28)24-20-11-14(2)29-25-20/h7-8,10-11,15,17,19H,3-6,9,12H2,1-2H3,(H,24,25,28)/t17?,19-/m0/s1 |
| What’s the InChIKey format of (2S)-1-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide? |
| MDWXWDSQQNIDJT-NNBQYGFHSA-N |
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