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

C28H31F4N3O4S — CID 22468907

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

4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 22468907) has the molecular formula C28H31F4N3O4S and a molecular weight of 581.63 g/mol. Its IUPAC name is 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 22468907
• Molecular Formula: C28H31F4N3O4S
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.20
• IUPAC Name: 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CO)c(C(F)CCC3(C(=O)NO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H31F4N3O4S/c1-39-19-2-3-24-20(14-19)25(17(16-36)15-33-24)21(30)4-5-28(27(37)34-38)6-8-35(9-7-28)10-11-40-26-22(31)12-18(29)13-23(26)32/h2-3,12-15,21,36,38H,4-11,16H2,1H3,(H,34,37)
• InChIKey: LRZOYDSKNCZTBD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (CID 22468907) is 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is COc1ccc2ncc(CO)c(C(F)CCC3(C(=O)NO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is LRZOYDSKNCZTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O4S/c1-39-19-2-3-24-20(14-19)25(17(16-36)15-33-24)21(30)4-5-28(27(37)34-38)6-8-35(9-7-28)10-11-40-26-22(31)12-18(29)13-23(26)32/h2-3,12-15,21,36,38H,4-11,16H2,1H3,(H,34,37).

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

4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22468907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).