4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C20H16F9N5O3 — CID 146624304

About 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 146624304) has the molecular formula C20H16F9N5O3 and a molecular weight of 545.36 g/mol. Its IUPAC name is 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
• PubChem CID: 146624304
• Molecular Formula: C20H16F9N5O3
• Molecular Weight: 545.36 g/mol
• Exact Mass: 545.11
• IUPAC Name: 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
• SMILES: Cn1cc(C2(C(F)(F)F)CC(c3ccc(C(=O)NCC(=O)NCC(F)(F)F)cc3)=NO2)c(C(F)(F)F)n1
• InChI: InChI=1S/C20H16F9N5O3/c1-34-8-12(15(32-34)19(24,25)26)17(20(27,28)29)6-13(33-37-17)10-2-4-11(5-3-10)16(36)30-7-14(35)31-9-18(21,22)23/h2-5,8H,6-7,9H2,1H3,(H,30,36)(H,31,35)
• InChIKey: KZBZUQKUNZGWLK-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.36
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The IUPAC name of 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 146624304) is 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The canonical SMILES for 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is Cn1cc(C2(C(F)(F)F)CC(c3ccc(C(=O)NCC(=O)NCC(F)(F)F)cc3)=NO2)c(C(F)(F)F)n1.

What is the InChIKey of 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The InChIKey is KZBZUQKUNZGWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F9N5O3/c1-34-8-12(15(32-34)19(24,25)26)17(20(27,28)29)6-13(33-37-17)10-2-4-11(5-3-10)16(36)30-7-14(35)31-9-18(21,22)23/h2-5,8H,6-7,9H2,1H3,(H,30,36)(H,31,35).

What are the key properties of 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 545.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 146624304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).