N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide

C26H22F3N3O3 — CID 155522887

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide (PubChem CID 155522887) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide
• PubChem CID: 155522887
• Molecular Formula: C26H22F3N3O3
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.16
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide
• SMILES: COc1cc2nccc(Oc3ccc(N/C(=N/c4ccc(C)cc4)C(F)(F)F)cc3)c2cc1OC
• InChI: InChI=1S/C26H22F3N3O3/c1-16-4-6-17(7-5-16)31-25(26(27,28)29)32-18-8-10-19(11-9-18)35-22-12-13-30-21-15-24(34-3)23(33-2)14-20(21)22/h4-15H,1-3H3,(H,31,32)
• InChIKey: QIZBINDJCIBYJW-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 64.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide?

The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide (CID 155522887) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide.

What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide?

The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide is COc1cc2nccc(Oc3ccc(N/C(=N/c4ccc(C)cc4)C(F)(F)F)cc3)c2cc1OC.

What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide?

The InChIKey is QIZBINDJCIBYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-16-4-6-17(7-5-16)31-25(26(27,28)29)32-18-8-10-19(11-9-18)35-22-12-13-30-21-15-24(34-3)23(33-2)14-20(21)22/h4-15H,1-3H3,(H,31,32).

What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide?

N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide has a molecular weight of 481.47 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide is sourced from PubChem (CID 155522887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).