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

C28H32F4N4O4 — CID 22471408

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

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 22471408) has the molecular formula C28H32F4N4O4 and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• PubChem CID: 22471408
• Molecular Formula: C28H32F4N4O4
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.24
• IUPAC Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN)c(C(F)CCC3(C(=O)NO)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H32F4N4O4/c1-39-18-2-3-24-20(12-18)25(17(15-33)16-34-24)21(29)4-5-28(27(37)35-38)6-8-36(9-7-28)10-11-40-19-13-22(30)26(32)23(31)14-19/h2-3,12-14,16,21,38H,4-11,15,33H2,1H3,(H,35,37)
• InChIKey: SLOPWLOIFGQADZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 109.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (CID 22471408) is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(CN)c(C(F)CCC3(C(=O)NO)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is SLOPWLOIFGQADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4O4/c1-39-18-2-3-24-20(12-18)25(17(15-33)16-34-24)21(29)4-5-28(27(37)35-38)6-8-36(9-7-28)10-11-40-19-13-22(30)26(32)23(31)14-19/h2-3,12-14,16,21,38H,4-11,15,33H2,1H3,(H,35,37).

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

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 564.58 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22471408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).