2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid

C30H37FN2O3 — CID 70175268

About 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid (PubChem CID 70175268) has the molecular formula C30H37FN2O3 and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid
• PubChem CID: 70175268
• Molecular Formula: C30H37FN2O3
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.28
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4ccccc4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C30H37FN2O3/c1-36-25-11-13-29-27(20-25)26(14-16-32-29)28(31)12-10-23-15-18-33(21-24(23)19-30(34)35)17-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,11,13-14,16,20,23-24,28H,5-6,9-10,12,15,17-19,21H2,1H3,(H,34,35)/t23-,24+,28+/m1/s1
• InChIKey: RZHVAPUTYOQUHS-NYULUDCUSA-N
• XLogP: 6.47
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid (CID 70175268) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4ccccc4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid?

The InChIKey is RZHVAPUTYOQUHS-NYULUDCUSA-N. The full InChI is InChI=1S/C30H37FN2O3/c1-36-25-11-13-29-27(20-25)26(14-16-32-29)28(31)12-10-23-15-18-33(21-24(23)19-30(34)35)17-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,11,13-14,16,20,23-24,28H,5-6,9-10,12,15,17-19,21H2,1H3,(H,34,35)/t23-,24+,28+/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid has a molecular weight of 492.64 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).