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

C25H17BrF3N3O5 — CID 155671407

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

N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide (PubChem CID 155671407) has the molecular formula C25H17BrF3N3O5 and a molecular weight of 576.33 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide
• PubChem CID: 155671407
• Molecular Formula: C25H17BrF3N3O5
• Molecular Weight: 576.33 g/mol
• Exact Mass: 575.03
• IUPAC Name: N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide
• SMILES: COc1cc2ncnc(Oc3ccc(C(=O)C(=O)Nc4cc(Br)cc(C(F)(F)F)c4)cc3)c2cc1OC
• InChI: InChI=1S/C25H17BrF3N3O5/c1-35-20-10-18-19(11-21(20)36-2)30-12-31-24(18)37-17-5-3-13(4-6-17)22(33)23(34)32-16-8-14(25(27,28)29)7-15(26)9-16/h3-12H,1-2H3,(H,32,34)
• InChIKey: MGGYTTIKBIKGTB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.33
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide (CID 155671407) is N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide.

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

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

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

The InChIKey is MGGYTTIKBIKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF3N3O5/c1-35-20-10-18-19(11-21(20)36-2)30-12-31-24(18)37-17-5-3-13(4-6-17)22(33)23(34)32-16-8-14(25(27,28)29)7-15(26)9-16/h3-12H,1-2H3,(H,32,34).

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

N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide has a molecular weight of 576.33 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-oxoacetamide is sourced from PubChem (CID 155671407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).