(3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H33FN2O4S — CID 70176033

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

(3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70176033) has the molecular formula C28H33FN2O4S and a molecular weight of 512.65 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70176033
• Molecular Formula: C28H33FN2O4S
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.21
• IUPAC Name: (3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCSc4ccccc4F)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H33FN2O4S/c1-35-20-8-9-25-22(17-20)21(11-13-30-25)26(32)10-7-19-12-15-31(18-23(19)28(33)34)14-4-16-36-27-6-3-2-5-24(27)29/h2-3,5-6,8-9,11,13,17,19,23,26,32H,4,7,10,12,14-16,18H2,1H3,(H,33,34)/t19-,23+,26?/m1/s1
• InChIKey: VLSUKIPGKISCCL-LNHVSWCISA-N
• XLogP: 5.40
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70176033) is (3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCSc4ccccc4F)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is VLSUKIPGKISCCL-LNHVSWCISA-N. The full InChI is InChI=1S/C28H33FN2O4S/c1-35-20-8-9-25-22(17-20)21(11-13-30-25)26(32)10-7-19-12-15-31(18-23(19)28(33)34)14-4-16-36-27-6-3-2-5-24(27)29/h2-3,5-6,8-9,11,13,17,19,23,26,32H,4,7,10,12,14-16,18H2,1H3,(H,33,34)/t19-,23+,26?/m1/s1.

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

(3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 512.65 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).