2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide

C29H22F3N5O5 — CID 155671320

About 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide (PubChem CID 155671320) has the molecular formula C29H22F3N5O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide
• PubChem CID: 155671320
• Molecular Formula: C29H22F3N5O5
• Molecular Weight: 577.52 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide
• SMILES: COc1cc2ncnc(Oc3ccc(C(=O)C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)c2cc1OC
• InChI: InChI=1S/C29H22F3N5O5/c1-16-13-37(15-35-16)20-9-18(29(30,31)32)8-19(10-20)36-27(39)26(38)17-4-6-21(7-5-17)42-28-22-11-24(40-2)25(41-3)12-23(22)33-14-34-28/h4-15H,1-3H3,(H,36,39)
• InChIKey: SCVMBCOWSQGSKL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

The IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide (CID 155671320) is 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

The canonical SMILES for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide is COc1cc2ncnc(Oc3ccc(C(=O)C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)c2cc1OC.

What is the InChIKey of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

The InChIKey is SCVMBCOWSQGSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O5/c1-16-13-37(15-35-16)20-9-18(29(30,31)32)8-19(10-20)36-27(39)26(38)17-4-6-21(7-5-17)42-28-22-11-24(40-2)25(41-3)12-23(22)33-14-34-28/h4-15H,1-3H3,(H,36,39).

What are the key properties of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide has a molecular weight of 577.52 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoacetamide is sourced from PubChem (CID 155671320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).