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

C30H36ClFN2O3 — CID 70172334

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

3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172334) has the molecular formula C30H36ClFN2O3 and a molecular weight of 527.08 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172334
• Molecular Formula: C30H36ClFN2O3
• Molecular Weight: 527.08 g/mol
• Exact Mass: 526.24
• IUPAC Name: 3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCc4ccccc4Cl)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H36ClFN2O3/c1-37-24-10-12-29-26(19-24)25(14-16-33-29)28(32)11-8-21-15-18-34(20-23(21)9-13-30(35)36)17-4-6-22-5-2-3-7-27(22)31/h2-3,5,7,10,12,14,16,19,21,23,28H,4,6,8-9,11,13,15,17-18,20H2,1H3,(H,35,36)/t21-,23-,28-/m1/s1
• InChIKey: CNORNVAYSMTRHN-MOSBNWHCSA-N
• XLogP: 7.12
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.08
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70172334) is 3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCc4ccccc4Cl)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is CNORNVAYSMTRHN-MOSBNWHCSA-N. The full InChI is InChI=1S/C30H36ClFN2O3/c1-37-24-10-12-29-26(19-24)25(14-16-33-29)28(32)11-8-21-15-18-34(20-23(21)9-13-30(35)36)17-4-6-22-5-2-3-7-27(22)31/h2-3,5,7,10,12,14,16,19,21,23,28H,4,6,8-9,11,13,15,17-18,20H2,1H3,(H,35,36)/t21-,23-,28-/m1/s1.

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

3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 527.08 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).