2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide

C24H21ClF6N4O3 — CID 150498227

About 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide (PubChem CID 150498227) has the molecular formula C24H21ClF6N4O3 and a molecular weight of 562.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide
• PubChem CID: 150498227
• Molecular Formula: C24H21ClF6N4O3
• Molecular Weight: 562.90 g/mol
• Exact Mass: 562.12
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide
• SMILES: CC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(=O)C(F)(F)F)c1=O)c1cccc(CC(F)(F)F)c1
• InChI: InChI=1S/C24H21ClF6N4O3/c1-22(2,16-5-3-4-14(10-16)11-23(26,27)28)32-19(37)13-35-21(38)34(12-18(36)24(29,30)31)20(33-35)15-6-8-17(25)9-7-15/h3-10H,11-13H2,1-2H3,(H,32,37)
• InChIKey: HXGFDDYRNVZXNW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.90
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide (CID 150498227) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide?

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

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide?

The InChIKey is HXGFDDYRNVZXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N4O3/c1-22(2,16-5-3-4-14(10-16)11-23(26,27)28)32-19(37)13-35-21(38)34(12-18(36)24(29,30)31)20(33-35)15-6-8-17(25)9-7-15/h3-10H,11-13H2,1-2H3,(H,32,37).

What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide?

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 562.90 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 150498227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).