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

C30H36F2N2O3S — CID 22454879

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

3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22454879) has the molecular formula C30H36F2N2O3S and a molecular weight of 542.69 g/mol. Its IUPAC name is 3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22454879
• Molecular Formula: C30H36F2N2O3S
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCCSc4cccc(F)c4F)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H36F2N2O3S/c1-37-24-10-11-27-25(19-24)22(13-15-33-27)6-2-5-21-14-17-34(20-23(21)9-12-29(35)36)16-4-18-38-28-8-3-7-26(31)30(28)32/h3,7-8,10-11,13,15,19,21,23H,2,4-6,9,12,14,16-18,20H2,1H3,(H,35,36)
• InChIKey: IDMHUZKFHDQGQI-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	6.83
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-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22454879) is 3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCCSc4cccc(F)c4F)CC3CCC(=O)O)c2c1.

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

The InChIKey is IDMHUZKFHDQGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O3S/c1-37-24-10-11-27-25(19-24)22(13-15-33-27)6-2-5-21-14-17-34(20-23(21)9-12-29(35)36)16-4-18-38-28-8-3-7-26(31)30(28)32/h3,7-8,10-11,13,15,19,21,23H,2,4-6,9,12,14,16-18,20H2,1H3,(H,35,36).

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

3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 542.69 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22454879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).