3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid

C28H35FN2O3S2 — CID 70175333

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

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70175333) has the molecular formula C28H35FN2O3S2 and a molecular weight of 530.73 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70175333
• Molecular Formula: C28H35FN2O3S2
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccsc4)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H35FN2O3S2/c1-34-22-5-7-27-25(17-22)24(9-12-30-27)26(29)6-3-20-10-14-31(18-21(20)4-8-28(32)33)13-2-15-36-23-11-16-35-19-23/h5,7,9,11-12,16-17,19-21,26H,2-4,6,8,10,13-15,18H2,1H3,(H,32,33)/t20-,21-,26-/m1/s1
• InChIKey: XHNIZFCPAMVMDE-IPVFLDMMSA-N
• XLogP: 7.08
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (CID 70175333) is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccsc4)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is XHNIZFCPAMVMDE-IPVFLDMMSA-N. The full InChI is InChI=1S/C28H35FN2O3S2/c1-34-22-5-7-27-25(17-22)24(9-12-30-27)26(29)6-3-20-10-14-31(18-21(20)4-8-28(32)33)13-2-15-36-23-11-16-35-19-23/h5,7,9,11-12,16-17,19-21,26H,2-4,6,8,10,13-15,18H2,1H3,(H,32,33)/t20-,21-,26-/m1/s1.

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

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 530.73 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).