3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C29H36ClFN2O3S — CID 70174284

About 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70174284) has the molecular formula C29H36ClFN2O3S and a molecular weight of 547.14 g/mol. Its IUPAC name is 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70174284
• Molecular Formula: C29H36ClFN2O3S
• Molecular Weight: 547.14 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4ccc(Cl)s4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H36ClFN2O3S/c1-36-22-7-10-27-25(18-22)24(13-15-32-27)26(31)9-5-20-14-17-33(19-21(20)6-12-29(34)35)16-3-2-4-23-8-11-28(30)37-23/h7-8,10-11,13,15,18,20-21,26H,2-6,9,12,14,16-17,19H2,1H3,(H,34,35)/t20?,21?,26-/m0/s1
• InChIKey: FCWTWKKAMHXYSI-NSOLWDIASA-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-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70174284) is 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4ccc(Cl)s4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is FCWTWKKAMHXYSI-NSOLWDIASA-N. The full InChI is InChI=1S/C29H36ClFN2O3S/c1-36-22-7-10-27-25(18-22)24(13-15-32-27)26(31)9-5-20-14-17-33(19-21(20)6-12-29(34)35)16-3-2-4-23-8-11-28(30)37-23/h7-8,10-11,13,15,18,20-21,26H,2-6,9,12,14,16-17,19H2,1H3,(H,34,35)/t20?,21?,26-/m0/s1.

What are the key properties of 3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-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-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).