2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

C30H19BrF4N4O3 — CID 126291218

About 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126291218) has the molecular formula C30H19BrF4N4O3 and a molecular weight of 639.40 g/mol. Its IUPAC name is 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126291218
• Molecular Formula: C30H19BrF4N4O3
• Molecular Weight: 639.40 g/mol
• Exact Mass: 638.06
• IUPAC Name: 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C30H19BrF4N4O3/c31-21-8-13-26(42-17-27(40)37-23-11-9-22(32)10-12-23)19(15-21)16-36-39-28(18-4-3-5-20(14-18)30(33,34)35)38-25-7-2-1-6-24(25)29(39)41/h1-16H,17H2,(H,37,40)
• InChIKey: VYZUSVCXUANICR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.40
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126291218) is 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is VYZUSVCXUANICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrF4N4O3/c31-21-8-13-26(42-17-27(40)37-23-11-9-22(32)10-12-23)19(15-21)16-36-39-28(18-4-3-5-20(14-18)30(33,34)35)38-25-7-2-1-6-24(25)29(39)41/h1-16H,17H2,(H,37,40).

What are the key properties of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 639.40 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126291218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).