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

C29H36ClFN2O3S — CID 70175020

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

3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70175020) has the molecular formula C29H36ClFN2O3S and a molecular weight of 547.14 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175020
• Molecular Formula: C29H36ClFN2O3S
• Molecular Weight: 547.14 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4sccc4Cl)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H36ClFN2O3S/c1-36-22-7-9-27-24(18-22)23(11-14-32-27)26(31)8-5-20-12-16-33(19-21(20)6-10-29(34)35)15-3-2-4-28-25(30)13-17-37-28/h7,9,11,13-14,17-18,20-21,26H,2-6,8,10,12,15-16,19H2,1H3,(H,34,35)/t20-,21-,26-/m1/s1
• InChIKey: ZJLSQEPPAUGWEO-IPVFLDMMSA-N
• XLogP: 7.57
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.14
LogP ≤ 5	7.57
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 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70175020) is 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-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-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4sccc4Cl)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is ZJLSQEPPAUGWEO-IPVFLDMMSA-N. The full InChI is InChI=1S/C29H36ClFN2O3S/c1-36-22-7-9-27-24(18-22)23(11-14-32-27)26(31)8-5-20-12-16-33(19-21(20)6-10-29(34)35)15-3-2-4-28-25(30)13-17-37-28/h7,9,11,13-14,17-18,20-21,26H,2-6,8,10,12,15-16,19H2,1H3,(H,34,35)/t20-,21-,26-/m1/s1.

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

3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 547.14 g/mol, XLogP of 7.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).