2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide

C28H33F3N4O3 — CID 174464683

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

2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide (PubChem CID 174464683) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• PubChem CID: 174464683
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(N)c(CCCC3CC(C(=O)NO)CCN3CCCc3cc(F)c(F)c(F)c3)c2c1
• InChI: InChI=1S/C28H33F3N4O3/c1-38-20-7-8-26-22(15-20)21(25(32)16-33-26)6-2-5-19-14-18(28(36)34-37)9-11-35(19)10-3-4-17-12-23(29)27(31)24(30)13-17/h7-8,12-13,15-16,18-19,37H,2-6,9-11,14,32H2,1H3,(H,34,36)
• InChIKey: XKDYSOFQMPLFFZ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.78
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 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide?

The IUPAC name of 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide (CID 174464683) is 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide is COc1ccc2ncc(N)c(CCCC3CC(C(=O)NO)CCN3CCCc3cc(F)c(F)c(F)c3)c2c1.

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

The InChIKey is XKDYSOFQMPLFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-38-20-7-8-26-22(15-20)21(25(32)16-33-26)6-2-5-19-14-18(28(36)34-37)9-11-35(19)10-3-4-17-12-23(29)27(31)24(30)13-17/h7-8,12-13,15-16,18-19,37H,2-6,9-11,14,32H2,1H3,(H,34,36).

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

2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 174464683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).