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

C31H37F3N2O3 — CID 70174154

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

3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70174154) has the molecular formula C31H37F3N2O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70174154
• Molecular Formula: C31H37F3N2O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: 3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4cccc(F)c4F)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H37F3N2O3/c1-39-24-10-12-29-26(19-24)25(14-16-35-29)27(32)11-8-21-15-18-36(20-23(21)9-13-30(37)38)17-3-2-5-22-6-4-7-28(33)31(22)34/h4,6-7,10,12,14,16,19,21,23,27H,2-3,5,8-9,11,13,15,17-18,20H2,1H3,(H,37,38)/t21?,23?,27-/m0/s1
• InChIKey: XXICQMCFXWGZJX-ZKPZBSICSA-N
• XLogP: 7.14
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	7.14
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 3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70174154) is 3-[1-[4-(2,3-difluorophenyl)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-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4cccc(F)c4F)CC3CCC(=O)O)c2c1.

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

The InChIKey is XXICQMCFXWGZJX-ZKPZBSICSA-N. The full InChI is InChI=1S/C31H37F3N2O3/c1-39-24-10-12-29-26(19-24)25(14-16-35-29)27(32)11-8-21-15-18-36(20-23(21)9-13-30(37)38)17-3-2-5-22-6-4-7-28(33)31(22)34/h4,6-7,10,12,14,16,19,21,23,27H,2-3,5,8-9,11,13,15,17-18,20H2,1H3,(H,37,38)/t21?,23?,27-/m0/s1.

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

3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 542.64 g/mol, XLogP of 7.14, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(2,3-difluorophenyl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).