4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide

C29H35F3N4O3 — CID 22468757

About 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide (PubChem CID 22468757) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• PubChem CID: 22468757
• Molecular Formula: C29H35F3N4O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN)c(CCCC3(C(=O)NO)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H35F3N4O3/c1-39-21-6-7-26-23(16-21)22(20(17-33)18-34-26)5-2-8-29(28(37)35-38)9-12-36(13-10-29)11-3-4-19-14-24(30)27(32)25(31)15-19/h6-7,14-16,18,38H,2-5,8-13,17,33H2,1H3,(H,35,37)
• InChIKey: ILUFXIUYOVFVDH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
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 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide (CID 22468757) is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide is COc1ccc2ncc(CN)c(CCCC3(C(=O)NO)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is ILUFXIUYOVFVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-39-21-6-7-26-23(16-21)22(20(17-33)18-34-26)5-2-8-29(28(37)35-38)9-12-36(13-10-29)11-3-4-19-14-24(30)27(32)25(31)15-19/h6-7,14-16,18,38H,2-5,8-13,17,33H2,1H3,(H,35,37).

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

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 22468757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).