4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide

C26H19F6N3O3 — CID 162648588

About 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide

4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide (PubChem CID 162648588) has the molecular formula C26H19F6N3O3 and a molecular weight of 535.44 g/mol. Its IUPAC name is 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide
• PubChem CID: 162648588
• Molecular Formula: C26H19F6N3O3
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.13
• IUPAC Name: 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide
• SMILES: O=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H19F6N3O3/c27-25(28,29)17-6-4-15(5-7-17)13-38-9-8-33-23(36)20-12-22-21(24(37)35-14-34-22)11-19(20)16-2-1-3-18(10-16)26(30,31)32/h1-7,10-12,14H,8-9,13H2,(H,33,36)(H,34,35,37)
• InChIKey: ZBGLQGLFVXNVNP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?

The IUPAC name of 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide (CID 162648588) is 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide.

What is the SMILES notation for 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?

The canonical SMILES for 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide is O=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?

The InChIKey is ZBGLQGLFVXNVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N3O3/c27-25(28,29)17-6-4-15(5-7-17)13-38-9-8-33-23(36)20-12-22-21(24(37)35-14-34-22)11-19(20)16-2-1-3-18(10-16)26(30,31)32/h1-7,10-12,14H,8-9,13H2,(H,33,36)(H,34,35,37).

What are the key properties of 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?

4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide has a molecular weight of 535.44 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide is sourced from PubChem (CID 162648588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).