Structure & Deep Data of JNJ Compound (C28H23F4N3O)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The JNJ Compound molecule contains a total of 63 bond(s). There are 40 non-H bond(s), 24 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 23 aromatic bond(s), 5 six-membered ring(s), 2 ten-membered ring(s), 1 urea (-thio) derivative(s), and 1 Pyridine(s). Images of the chemical structure of JNJ Compound are given below:

The 2D chemical structure image of JNJ Compound is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of JNJ Compound are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of JNJ Compound is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of JNJ Compound. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying JNJ Compound Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of JNJ Compound

  The SMILES string of JNJ Compound is Fc3ccc2C(Cc1cccc(c1)C(F)(F)F)C(CCc2c3)NC(=O)Nc4cccc5cnccc45, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the JNJ Compound.

• Structure Data File (SDF/MOL File) of JNJ Compound

  The structure data file (SDF/MOL File) of JNJ Compound is available for download in the SDF page of JNJ Compound, which provides the information about the atoms, bonds, connectivity and coordinates of JNJ Compound. The JNJ Compound structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of JNJ Compound

  The molecular formula of JNJ Compound is available in chemical formula page of JNJ Compound, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of JNJ Compound

  The molecular weight of JNJ Compound is available in molecular weight page of JNJ Compound, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of JNJ Compound

  The JNJ Compound compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of JNJ Compound including the various registry numbers, if available:

  • 1-[(1R,2S)-6-fluoro-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
  • BDBM20465
  • JNJ Compound

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JNJ Compound Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of JNJ Compound?
C28H23F4N3O
How many atoms and what are the elements included the JNJ Compound molecule?
59 atom(s) - 23 Hydrogen atom(s), 28 Carbon atom(s), 3 Nitrogen atom(s), 1 Oxygen atom(s), and 4 Fluorine atom(s)
How many chemical bonds and what kind of bonds are included the JNJ Compound structure?
63 bond(s) - 40 non-H bond(s), 24 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 23 aromatic bond(s), 5 six-membered ring(s), 2 ten-membered ring(s), 1 urea (-thio) derivative(s), and 1 Pyridine(s)
What’s the JNJ Compound’s molecular weight?
493.49533 g/mol
What’s the SMILES code of JNJ Compound?
Fc3ccc2C(Cc1cccc(c1)C(F)(F)F)C(CCc2c3)NC(=O)Nc4cccc5cnccc45
What’s the InChI string of JNJ Compound?
InChI=1S/C28H23F4N3O/c29-21-8-9-22-18(15-21)7-10-26(24(22)14-17-3-1-5-20(13-17)28(30,31)32)35-27(36)34-25-6-2-4-19-16-33-12-11-23(19)25/h1-6,8-9,11-13,15-16,24,26H,7,10,14H2,(H2,34,35,36)/t24-,26+/m1/s1
What’s the InChIKey code of JNJ Compound?
XDTHHOJLKFLHNH-RSXGOPAZSA-N

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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).