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

C23H21ClF6N4O4 — CID 91223439

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(C(=O)NC(CO)c1cccc(C(F)(F)F)c1)n1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C23H21ClF6N4O4/c1-12(20(37)31-17(11-35)14-3-2-4-15(9-14)22(25,26)27)34-21(38)33(10-18(36)23(28,29)30)19(32-34)13-5-7-16(24)8-6-13/h2-9,12,17-18,35-36H,10-11H2,1H3,(H,31,37)
InChIKeyHBZXSXUEGJJVII-UHFFFAOYSA-N
MW566.89 g/mol
LogP3.72
Rot. Bonds8

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

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 91223439) has the molecular formula C23H21ClF6N4O4 and a molecular weight of 566.89 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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID91223439
Molecular FormulaC23H21ClF6N4O4
Molecular Weight566.89 g/mol
Exact Mass566.12
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(C(=O)NC(CO)c1cccc(C(F)(F)F)c1)n1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C23H21ClF6N4O4/c1-12(20(37)31-17(11-35)14-3-2-4-15(9-14)22(25,26)27)34-21(38)33(10-18(36)23(28,29)30)19(32-34)13-5-7-16(24)8-6-13/h2-9,12,17-18,35-36H,10-11H2,1H3,(H,31,37)
InChIKeyHBZXSXUEGJJVII-UHFFFAOYSA-N
XLogP3.72
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.89
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (CID 91223439) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide.
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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is CC(C(=O)NC(CO)c1cccc(C(F)(F)F)c1)n1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.
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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is HBZXSXUEGJJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N4O4/c1-12(20(37)31-17(11-35)14-3-2-4-15(9-14)22(25,26)27)34-21(38)33(10-18(36)23(28,29)30)19(32-34)13-5-7-16(24)8-6-13/h2-9,12,17-18,35-36H,10-11H2,1H3,(H,31,37).
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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 566.89 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 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-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 91223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).