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

C31H37Cl2FN2O3 — CID 70176053

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

3-[(3S,4R)-1-[4-(2,3-dichlorophenyl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70176053) has the molecular formula C31H37Cl2FN2O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[4-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70176053
• Molecular Formula: C31H37Cl2FN2O3
• Molecular Weight: 575.55 g/mol
• Exact Mass: 574.22
• IUPAC Name: 3-[(3S,4R)-1-[4-(2,3-dichlorophenyl)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(CCCCc4cccc(Cl)c4Cl)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H37Cl2FN2O3/c1-39-24-10-12-29-26(19-24)25(14-16-35-29)28(34)11-8-21-15-18-36(20-23(21)9-13-30(37)38)17-3-2-5-22-6-4-7-27(32)31(22)33/h4,6-7,10,12,14,16,19,21,23,28H,2-3,5,8-9,11,13,15,17-18,20H2,1H3,(H,37,38)/t21-,23-,28-/m1/s1
• InChIKey: PPMQKPHWCLHFBO-MOSBNWHCSA-N
• XLogP: 8.17
• 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	575.55
LogP ≤ 5	8.17
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-[(3S,4R)-1-[4-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70176053) is 3-[(3S,4R)-1-[4-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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(CCCCc4cccc(Cl)c4Cl)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is PPMQKPHWCLHFBO-MOSBNWHCSA-N. The full InChI is InChI=1S/C31H37Cl2FN2O3/c1-39-24-10-12-29-26(19-24)25(14-16-35-29)28(34)11-8-21-15-18-36(20-23(21)9-13-30(37)38)17-3-2-5-22-6-4-7-27(32)31(22)33/h4,6-7,10,12,14,16,19,21,23,28H,2-3,5,8-9,11,13,15,17-18,20H2,1H3,(H,37,38)/t21-,23-,28-/m1/s1.

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

3-[(3S,4R)-1-[4-(2,3-dichlorophenyl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 575.55 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[4-(2,3-dichlorophenyl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70176053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).