2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide

C23H21ClF6N4O3 — CID 130349920

About 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide (PubChem CID 130349920) has the molecular formula C23H21ClF6N4O3 and a molecular weight of 550.89 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide
• PubChem CID: 130349920
• Molecular Formula: C23H21ClF6N4O3
• Molecular Weight: 550.89 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide
• SMILES: CN(C(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)C(CO)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H21ClF6N4O3/c1-32(18(13-35)15-3-2-4-16(11-15)23(28,29)30)19(36)12-34-21(37)33(10-9-22(25,26)27)20(31-34)14-5-7-17(24)8-6-14/h2-8,11,18,35H,9-10,12-13H2,1H3
• InChIKey: JYDRPSUPMKVWHT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 80.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.89
LogP ≤ 5	4.53
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-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide (CID 130349920) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide is CN(C(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)C(CO)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide?

The InChIKey is JYDRPSUPMKVWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N4O3/c1-32(18(13-35)15-3-2-4-16(11-15)23(28,29)30)19(36)12-34-21(37)33(10-9-22(25,26)27)20(31-34)14-5-7-17(24)8-6-14/h2-8,11,18,35H,9-10,12-13H2,1H3.

What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide?

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide has a molecular weight of 550.89 g/mol, XLogP of 4.53, 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-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylacetamide is sourced from PubChem (CID 130349920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).