N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C26H24F3N3O4 — CID 159408911

About N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 159408911) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 159408911
• Molecular Formula: C26H24F3N3O4
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: COOCCN1CCC(=O)c2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc21
• InChI: InChI=1S/C26H24F3N3O4/c1-16-3-5-19(31-25(34)18-7-9-30-24(14-18)26(27,28)29)15-21(16)17-4-6-20-22(13-17)32(10-8-23(20)33)11-12-36-35-2/h3-7,9,13-15H,8,10-12H2,1-2H3,(H,31,34)
• InChIKey: LOIAHLGHXBXSGS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 159408911) is N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is COOCCN1CCC(=O)c2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc21.

What is the InChIKey of N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is LOIAHLGHXBXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-16-3-5-19(31-25(34)18-7-9-30-24(14-18)26(27,28)29)15-21(16)17-4-6-20-22(13-17)32(10-8-23(20)33)11-12-36-35-2/h3-7,9,13-15H,8,10-12H2,1-2H3,(H,31,34).

What are the key properties of N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 159408911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).