4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide

C28H27F4N3O3 — CID 22470665

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

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (PubChem CID 22470665) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• PubChem CID: 22470665
• Molecular Formula: C28H27F4N3O3
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.20
• IUPAC Name: 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(F)c(CCCC3(C(=O)NO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H27F4N3O3/c1-38-19-6-7-26-22(16-19)20(25(32)17-33-26)4-2-8-28(27(36)34-37)9-12-35(13-10-28)11-3-5-21-23(30)14-18(29)15-24(21)31/h6-7,14-17,37H,2,4,8-13H2,1H3,(H,34,36)
• InChIKey: DUNCNSSAEQQCNH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (CID 22470665) is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is COc1ccc2ncc(F)c(CCCC3(C(=O)NO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is DUNCNSSAEQQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c1-38-19-6-7-26-22(16-19)20(25(32)17-33-26)4-2-8-28(27(36)34-37)9-12-35(13-10-28)11-3-5-21-23(30)14-18(29)15-24(21)31/h6-7,14-17,37H,2,4,8-13H2,1H3,(H,34,36).

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

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 22470665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).