4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid

C29H31ClF4N2O3S — CID 20796476

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid (PubChem CID 20796476) has the molecular formula C29H31ClF4N2O3S and a molecular weight of 599.09 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
• PubChem CID: 20796476
• Molecular Formula: C29H31ClF4N2O3S
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.17
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCCSc4ccccc4C(F)(F)F)CC3)c2c1
• InChI: InChI=1S/C29H31ClF4N2O3S/c1-39-19-7-8-24-20(17-19)26(22(30)18-35-24)23(31)9-10-28(27(37)38)11-14-36(15-12-28)13-4-16-40-25-6-3-2-5-21(25)29(32,33)34/h2-3,5-8,17-18,23H,4,9-16H2,1H3,(H,37,38)/t23-/m1/s1
• InChIKey: VQXAOKQUBUTMTJ-HSZRJFAPSA-N
• XLogP: 8.06
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid (CID 20796476) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCCSc4ccccc4C(F)(F)F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid?

The InChIKey is VQXAOKQUBUTMTJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31ClF4N2O3S/c1-39-19-7-8-24-20(17-19)26(22(30)18-35-24)23(31)9-10-28(27(37)38)11-14-36(15-12-28)13-4-16-40-25-6-3-2-5-21(25)29(32,33)34/h2-3,5-8,17-18,23H,4,9-16H2,1H3,(H,37,38)/t23-/m1/s1.

What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid?

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid has a molecular weight of 599.09 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20796476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).