1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide

C28H33F3N4O3 — CID 22470175

About 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide

1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22470175) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 22470175
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CF)c(CCCC3(C(=O)NO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H33F3N4O3/c1-38-23-4-5-26-25(16-23)24(19(17-29)18-33-26)3-2-6-28(27(36)34-37)7-10-35(11-8-28)12-9-32-22-14-20(30)13-21(31)15-22/h4-5,13-16,18,32,37H,2-3,6-12,17H2,1H3,(H,34,36)
• InChIKey: JYIWTBKCGZRXLI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide (CID 22470175) is 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(CF)c(CCCC3(C(=O)NO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.

What is the InChIKey of 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is JYIWTBKCGZRXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-38-23-4-5-26-25(16-23)24(19(17-29)18-33-26)3-2-6-28(27(36)34-37)7-10-35(11-8-28)12-9-32-22-14-20(30)13-21(31)15-22/h4-5,13-16,18,32,37H,2-3,6-12,17H2,1H3,(H,34,36).

What are the key properties of 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22470175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).