4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide

C25H18Cl2F9N3O4 — CID 166723566

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide (PubChem CID 166723566) has the molecular formula C25H18Cl2F9N3O4 and a molecular weight of 666.32 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 166723566
• Molecular Formula: C25H18Cl2F9N3O4
• Molecular Weight: 666.32 g/mol
• Exact Mass: 665.05
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide
• SMILES: CCN(CC(=O)N(C=O)CC(F)(F)F)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
• InChI: InChI=1S/C25H18Cl2F9N3O4/c1-2-38(10-20(41)39(12-40)11-23(28,29)30)21(42)17-4-3-13(5-18(17)24(31,32)33)19-9-22(43-37-19,25(34,35)36)14-6-15(26)8-16(27)7-14/h3-8,12H,2,9-11H2,1H3
• InChIKey: IEMGJZYUWBYRJB-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 79.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.32
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide (CID 166723566) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide is CCN(CC(=O)N(C=O)CC(F)(F)F)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is IEMGJZYUWBYRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F9N3O4/c1-2-38(10-20(41)39(12-40)11-23(28,29)30)21(42)17-4-3-13(5-18(17)24(31,32)33)19-9-22(43-37-19,25(34,35)36)14-6-15(26)8-16(27)7-14/h3-8,12H,2,9-11H2,1H3.

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 666.32 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 166723566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).