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

C28H32F3N3O5 — CID 175240964

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

N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 175240964) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• PubChem CID: 175240964
• Molecular Formula: C28H32F3N3O5
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CO)c(CCCC3CC(C(=O)NO)CCN3CCOc3c(F)cc(F)cc3F)c2c1
• InChI: InChI=1S/C28H32F3N3O5/c1-38-21-5-6-26-23(14-21)22(18(16-35)15-32-26)4-2-3-20-11-17(28(36)33-37)7-8-34(20)9-10-39-27-24(30)12-19(29)13-25(27)31/h5-6,12-15,17,20,35,37H,2-4,7-11,16H2,1H3,(H,33,36)
• InChIKey: NAIIRDSLFQQAJL-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 104.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	4.14
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 N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

The IUPAC name of N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide (CID 175240964) is N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(CO)c(CCCC3CC(C(=O)NO)CCN3CCOc3c(F)cc(F)cc3F)c2c1.

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

The InChIKey is NAIIRDSLFQQAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-38-21-5-6-26-23(14-21)22(18(16-35)15-32-26)4-2-3-20-11-17(28(36)33-37)7-8-34(20)9-10-39-27-24(30)12-19(29)13-25(27)31/h5-6,12-15,17,20,35,37H,2-4,7-11,16H2,1H3,(H,33,36).

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

N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 175240964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).