4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

C22H22F4N2O3 — CID 90227562

About 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 90227562) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 90227562
• Molecular Formula: C22H22F4N2O3
• Molecular Weight: 438.42 g/mol
• Exact Mass: 438.16
• IUPAC Name: 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)CC1
• InChI: InChI=1S/C22H22F4N2O3/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-20(29)15-7-9-16(10-8-15)21(30)31/h1-6,11,15-16,18H,7-10,12H2,(H,28,29)(H,30,31)/t15?,16?,18-/m0/s1
• InChIKey: GRRROMXDNIDRSD-HTWSVDAQSA-N
• XLogP: 4.67
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 90227562) is 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)CC1.

What is the InChIKey of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is GRRROMXDNIDRSD-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-20(29)15-7-9-16(10-8-15)21(30)31/h1-6,11,15-16,18H,7-10,12H2,(H,28,29)(H,30,31)/t15?,16?,18-/m0/s1.

What are the key properties of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 438.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90227562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).