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

C28H32ClFN2O3S — CID 21346843

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

(3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21346843) has the molecular formula C28H32ClFN2O3S and a molecular weight of 531.09 g/mol. Its IUPAC name is (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21346843
• Molecular Formula: C28H32ClFN2O3S
• Molecular Weight: 531.09 g/mol
• Exact Mass: 530.18
• IUPAC Name: (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cccc(Cl)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H32ClFN2O3S/c1-35-21-7-9-27-24(17-21)23(10-12-31-27)26(30)8-6-19-11-14-32(18-25(19)28(33)34)13-3-15-36-22-5-2-4-20(29)16-22/h2,4-5,7,9-10,12,16-17,19,25-26H,3,6,8,11,13-15,18H2,1H3,(H,33,34)/t19-,25+,26-/m1/s1
• InChIKey: XYHGFCUQRZBVKZ-JSRBVGTNSA-N
• XLogP: 6.89
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.09
LogP ≤ 5	6.89
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-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21346843) is (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cccc(Cl)c4)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is XYHGFCUQRZBVKZ-JSRBVGTNSA-N. The full InChI is InChI=1S/C28H32ClFN2O3S/c1-35-21-7-9-27-24(17-21)23(10-12-31-27)26(30)8-6-19-11-14-32(18-25(19)28(33)34)13-3-15-36-22-5-2-4-20(29)16-22/h2,4-5,7,9-10,12,16-17,19,25-26H,3,6,8,11,13-15,18H2,1H3,(H,33,34)/t19-,25+,26-/m1/s1.

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

(3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 531.09 g/mol, XLogP of 6.89, 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-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).