2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide

C24H16ClF9N6O4 — CID 75598100

About 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 75598100) has the molecular formula C24H16ClF9N6O4 and a molecular weight of 658.87 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 75598100
• Molecular Formula: C24H16ClF9N6O4
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.08
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O)NC(c1cccc(C(F)(F)F)c1)c1noc(C(F)(F)F)n1
• InChI: InChI=1S/C24H16ClF9N6O4/c25-14-6-4-11(5-7-14)19-37-40(21(43)39(19)9-15(41)23(29,30)31)10-16(42)35-17(18-36-20(44-38-18)24(32,33)34)12-2-1-3-13(8-12)22(26,27)28/h1-8,15,17,41H,9-10H2,(H,35,42)
• InChIKey: ZWTRIZSBVCBRII-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 128.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 75598100) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O)NC(c1cccc(C(F)(F)F)c1)c1noc(C(F)(F)F)n1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is ZWTRIZSBVCBRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF9N6O4/c25-14-6-4-11(5-7-14)19-37-40(21(43)39(19)9-15(41)23(29,30)31)10-16(42)35-17(18-36-20(44-38-18)24(32,33)34)12-2-1-3-13(8-12)22(26,27)28/h1-8,15,17,41H,9-10H2,(H,35,42).

What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 658.87 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 75598100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).