4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

C28H30F5N3O3S — CID 20796878

About 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 20796878) has the molecular formula C28H30F5N3O3S and a molecular weight of 583.62 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 20796878
• Molecular Formula: C28H30F5N3O3S
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.19
• IUPAC Name: 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CF)c([C@H](F)CCC3(C(=O)NO)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H30F5N3O3S/c1-39-19-2-3-23-20(14-19)25(17(15-29)16-34-23)21(31)4-5-28(27(37)35-38)6-8-36(9-7-28)10-11-40-24-13-18(30)12-22(32)26(24)33/h2-3,12-14,16,21,38H,4-11,15H2,1H3,(H,35,37)/t21-/m1/s1
• InChIKey: PIYYYIJXFOBJBK-OAQYLSRUSA-N
• XLogP: 6.30
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (CID 20796878) is 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is COc1ccc2ncc(CF)c([C@H](F)CCC3(C(=O)NO)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The InChIKey is PIYYYIJXFOBJBK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30F5N3O3S/c1-39-19-2-3-23-20(14-19)25(17(15-29)16-34-23)21(31)4-5-28(27(37)35-38)6-8-36(9-7-28)10-11-40-24-13-18(30)12-22(32)26(24)33/h2-3,12-14,16,21,38H,4-11,15H2,1H3,(H,35,37)/t21-/m1/s1.

What are the key properties of 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20796878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).