1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide

C27H38FN3O3S — CID 20797096

About 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide

1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20797096) has the molecular formula C27H38FN3O3S and a molecular weight of 503.68 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20797096
• Molecular Formula: C27H38FN3O3S
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.26
• IUPAC Name: 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)NO)CCN(CCSC4CCCC4)CC3)c2c1
• InChI: InChI=1S/C27H38FN3O3S/c1-19-18-29-24-8-7-20(34-2)17-22(24)25(19)23(28)9-10-27(26(32)30-33)11-13-31(14-12-27)15-16-35-21-5-3-4-6-21/h7-8,17-18,21,23,33H,3-6,9-16H2,1-2H3,(H,30,32)/t23-/m1/s1
• InChIKey: KXKJYLMRDBHFHV-HSZRJFAPSA-N
• XLogP: 5.61
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide (CID 20797096) is 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)NO)CCN(CCSC4CCCC4)CC3)c2c1.

What is the InChIKey of 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is KXKJYLMRDBHFHV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H38FN3O3S/c1-19-18-29-24-8-7-20(34-2)17-22(24)25(19)23(28)9-10-27(26(32)30-33)11-13-31(14-12-27)15-16-35-21-5-3-4-6-21/h7-8,17-18,21,23,33H,3-6,9-16H2,1-2H3,(H,30,32)/t23-/m1/s1.

What are the key properties of 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 503.68 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20797096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).