3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid

C31H37F3N2O3S — CID 22454401

About 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid (PubChem CID 22454401) has the molecular formula C31H37F3N2O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22454401
• Molecular Formula: C31H37F3N2O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.25
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCCSc4ccccc4C(F)(F)F)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H37F3N2O3S/c1-39-25-11-12-28-26(20-25)23(14-16-35-28)7-4-6-22-15-18-36(21-24(22)10-13-30(37)38)17-5-19-40-29-9-3-2-8-27(29)31(32,33)34/h2-3,8-9,11-12,14,16,20,22,24H,4-7,10,13,15,17-19,21H2,1H3,(H,37,38)
• InChIKey: NBSHDRQDAZRTMD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
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-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid (CID 22454401) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCCSc4ccccc4C(F)(F)F)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid?

The InChIKey is NBSHDRQDAZRTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O3S/c1-39-25-11-12-28-26(20-25)23(14-16-35-28)7-4-6-22-15-18-36(21-24(22)10-13-30(37)38)17-5-19-40-29-9-3-2-8-27(29)31(32,33)34/h2-3,8-9,11-12,14,16,20,22,24H,4-7,10,13,15,17-19,21H2,1H3,(H,37,38).

What are the key properties of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid?

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid has a molecular weight of 574.71 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-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22454401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).