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

C22H19ClF6N4O4 — CID 58011687

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

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 58011687) has the molecular formula C22H19ClF6N4O4 and a molecular weight of 552.86 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-[2-[2-(trifluoromethoxy)phenyl]ethyl]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-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide
• PubChem CID: 58011687
• Molecular Formula: C22H19ClF6N4O4
• Molecular Weight: 552.86 g/mol
• Exact Mass: 552.10
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H19ClF6N4O4/c23-15-7-5-14(6-8-15)19-31-33(20(36)32(19)11-17(34)21(24,25)26)12-18(35)30-10-9-13-3-1-2-4-16(13)37-22(27,28)29/h1-8,17,34H,9-12H2,(H,30,35)
• InChIKey: HDFSGFJZWNNBAC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 98.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.86
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-[2-(trifluoromethoxy)phenyl]ethyl]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-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 58011687) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]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-[2-[2-(trifluoromethoxy)phenyl]ethyl]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-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O)NCCc1ccccc1OC(F)(F)F.

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-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide?

The InChIKey is HDFSGFJZWNNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF6N4O4/c23-15-7-5-14(6-8-15)19-31-33(20(36)32(19)11-17(34)21(24,25)26)12-18(35)30-10-9-13-3-1-2-4-16(13)37-22(27,28)29/h1-8,17,34H,9-12H2,(H,30,35).

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-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide?

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 552.86 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 58011687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).