1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide

C28H33F2N3O4 — CID 22470095

About 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide

1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide (PubChem CID 22470095) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide
• PubChem CID: 22470095
• Molecular Formula: C28H33F2N3O4
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(C)c(CCCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H33F2N3O4/c1-19-18-31-26-6-5-22(36-2)17-25(26)24(19)4-3-7-28(27(34)32-35)8-10-33(11-9-28)12-13-37-23-15-20(29)14-21(30)16-23/h5-6,14-18,35H,3-4,7-13H2,1-2H3,(H,32,34)
• InChIKey: MAYFYTZCPKOZCT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide (CID 22470095) is 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide is COc1ccc2ncc(C)c(CCCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.

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

The InChIKey is MAYFYTZCPKOZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-19-18-31-26-6-5-22(36-2)17-25(26)24(19)4-3-7-28(27(34)32-35)8-10-33(11-9-28)12-13-37-23-15-20(29)14-21(30)16-23/h5-6,14-18,35H,3-4,7-13H2,1-2H3,(H,32,34).

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

1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 22470095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).