(3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H31F3N2O3S — CID 70172910

About (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70172910) has the molecular formula C28H31F3N2O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70172910
• Molecular Formula: C28H31F3N2O3S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.20
• IUPAC Name: (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSc4cccc(F)c4F)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H31F3N2O3S/c1-36-19-7-9-25-21(16-19)20(10-12-32-25)23(29)8-6-18-11-14-33(17-22(18)28(34)35)13-3-15-37-26-5-2-4-24(30)27(26)31/h2,4-5,7,9-10,12,16,18,22-23H,3,6,8,11,13-15,17H2,1H3,(H,34,35)/t18-,22+,23+/m1/s1
• InChIKey: CCVGSJPGYHFDQF-LEOXJPRUSA-N
• XLogP: 6.52
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	6.52
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 (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70172910) is (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSc4cccc(F)c4F)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is CCVGSJPGYHFDQF-LEOXJPRUSA-N. The full InChI is InChI=1S/C28H31F3N2O3S/c1-36-19-7-9-25-21(16-19)20(10-12-32-25)23(29)8-6-18-11-14-33(17-22(18)28(34)35)13-3-15-37-26-5-2-4-24(30)27(26)31/h2,4-5,7,9-10,12,16,18,22-23H,3,6,8,11,13-15,17H2,1H3,(H,34,35)/t18-,22+,23+/m1/s1.

What are the key properties of (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 532.63 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70172910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).