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

C28H32F3N3O5S — CID 22470005

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

N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 22470005) has the molecular formula C28H32F3N3O5S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 22470005
• Molecular Formula: C28H32F3N3O5S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CO)c(C(O)CCC3(C(=O)NO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H32F3N3O5S/c1-39-19-2-3-23-20(14-19)25(17(16-35)15-32-23)24(36)4-5-28(27(37)33-38)6-8-34(9-7-28)10-11-40-26-21(30)12-18(29)13-22(26)31/h2-3,12-15,24,35-36,38H,4-11,16H2,1H3,(H,33,37)
• InChIKey: POMGTRBLPHPNPW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 115.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (CID 22470005) is N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

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

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

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

The InChIKey is POMGTRBLPHPNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5S/c1-39-19-2-3-23-20(14-19)25(17(16-35)15-32-23)24(36)4-5-28(27(37)33-38)6-8-34(9-7-28)10-11-40-26-21(30)12-18(29)13-22(26)31/h2-3,12-15,24,35-36,38H,4-11,16H2,1H3,(H,33,37).

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

N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22470005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).