3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid

C32H39F3N2O3 — CID 22454023

About 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid (PubChem CID 22454023) has the molecular formula C32H39F3N2O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22454023
• Molecular Formula: C32H39F3N2O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCCCc4ccc(C(F)(F)F)cc4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C32H39F3N2O3/c1-40-28-13-14-30-29(21-28)25(16-18-36-30)7-4-6-24-17-20-37(22-26(24)10-15-31(38)39)19-3-2-5-23-8-11-27(12-9-23)32(33,34)35/h8-9,11-14,16,18,21,24,26H,2-7,10,15,17,19-20,22H2,1H3,(H,38,39)
• InChIKey: SDRXCHODNIBYNJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	7.41
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-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid (CID 22454023) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCCCc4ccc(C(F)(F)F)cc4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid?

The InChIKey is SDRXCHODNIBYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O3/c1-40-28-13-14-30-29(21-28)25(16-18-36-30)7-4-6-24-17-20-37(22-26(24)10-15-31(38)39)19-3-2-5-23-8-11-27(12-9-23)32(33,34)35/h8-9,11-14,16,18,21,24,26H,2-7,10,15,17,19-20,22H2,1H3,(H,38,39).

What are the key properties of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid?

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid has a molecular weight of 556.67 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22454023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).