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

C27H30F3N3O4 — CID 22468616

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

1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22468616) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 22468616
• Molecular Formula: C27H30F3N3O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(F)c(CCCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C27H30F3N3O4/c1-36-20-4-5-25-23(16-20)22(24(30)17-31-25)3-2-6-27(26(34)32-35)7-9-33(10-8-27)11-12-37-21-14-18(28)13-19(29)15-21/h4-5,13-17,35H,2-3,6-12H2,1H3,(H,32,34)
• InChIKey: QOBBIIRBIYDTSR-UHFFFAOYSA-N
• XLogP: 4.65
• 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	517.55
LogP ≤ 5	4.65
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]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide (CID 22468616) is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide.

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

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

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

The InChIKey is QOBBIIRBIYDTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-36-20-4-5-25-23(16-20)22(24(30)17-31-25)3-2-6-27(26(34)32-35)7-9-33(10-8-27)11-12-37-21-14-18(28)13-19(29)15-21/h4-5,13-17,35H,2-3,6-12H2,1H3,(H,32,34).

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

1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 4.65, 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]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22468616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).