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

C30H35Cl2FN2O3S — CID 70175366

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

3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70175366) has the molecular formula C30H35Cl2FN2O3S and a molecular weight of 593.59 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175366
• Molecular Formula: C30H35Cl2FN2O3S
• Molecular Weight: 593.59 g/mol
• Exact Mass: 592.17
• IUPAC Name: 3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4c(Cl)cccc4Cl)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H35Cl2FN2O3S/c1-38-22-8-10-28-24(18-22)23(12-14-34-28)27(33)9-6-20-13-16-35(19-21(20)7-11-29(36)37)15-3-17-39-30-25(31)4-2-5-26(30)32/h2,4-5,8,10,12,14,18,20-21,27H,3,6-7,9,11,13,15-17,19H2,1H3,(H,36,37)/t20-,21-,27-/m1/s1
• InChIKey: ACRSYCSKSGGEKX-LGVUCKNBSA-N
• XLogP: 8.33
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.59
LogP ≤ 5	8.33
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-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70175366) is 3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-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-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4c(Cl)cccc4Cl)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is ACRSYCSKSGGEKX-LGVUCKNBSA-N. The full InChI is InChI=1S/C30H35Cl2FN2O3S/c1-38-22-8-10-28-24(18-22)23(12-14-34-28)27(33)9-6-20-13-16-35(19-21(20)7-11-29(36)37)15-3-17-39-30-25(31)4-2-5-26(30)32/h2,4-5,8,10,12,14,18,20-21,27H,3,6-7,9,11,13,15-17,19H2,1H3,(H,36,37)/t20-,21-,27-/m1/s1.

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

3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 593.59 g/mol, XLogP of 8.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).