2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide

C27H29F4N3O4 — CID 174452056

About 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide

2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 174452056) has the molecular formula C27H29F4N3O4 and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• PubChem CID: 174452056
• Molecular Formula: C27H29F4N3O4
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(F)c(CCCC3CC(C(=O)NO)CCN3CCOc3cc(F)c(F)c(F)c3)c2c1
• InChI: InChI=1S/C27H29F4N3O4/c1-37-18-5-6-25-21(12-18)20(24(30)15-32-25)4-2-3-17-11-16(27(35)33-36)7-8-34(17)9-10-38-19-13-22(28)26(31)23(29)14-19/h5-6,12-17,36H,2-4,7-11H2,1H3,(H,33,35)
• InChIKey: ASBMXAXYINYJIK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

The IUPAC name of 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (CID 174452056) is 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(F)c(CCCC3CC(C(=O)NO)CCN3CCOc3cc(F)c(F)c(F)c3)c2c1.

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

The InChIKey is ASBMXAXYINYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O4/c1-37-18-5-6-25-21(12-18)20(24(30)15-32-25)4-2-3-17-11-16(27(35)33-36)7-8-34(17)9-10-38-19-13-22(28)26(31)23(29)14-19/h5-6,12-17,36H,2-4,7-11H2,1H3,(H,33,35).

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

2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 535.54 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 174452056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).