N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide

C21H19Cl2F3N4O3 — CID 91430191

IUPACN-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NC(CO)c1ccccc1Cl
InChIInChI=1S/C21H19Cl2F3N4O3/c22-14-7-5-13(6-8-14)19-28-30(20(33)29(19)10-9-21(24,25)26)11-18(32)27-17(12-31)15-3-1-2-4-16(15)23/h1-8,17,31H,9-12H2,(H,27,32)
InChIKeyRFNRNDJWHWHBKX-UHFFFAOYSA-N
MW503.31 g/mol
LogP3.82
Rot. Bonds8

About N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide

N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 91430191) has the molecular formula C21H19Cl2F3N4O3 and a molecular weight of 503.31 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID91430191
Molecular FormulaC21H19Cl2F3N4O3
Molecular Weight503.31 g/mol
Exact Mass502.08
IUPAC NameN-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NC(CO)c1ccccc1Cl
InChIInChI=1S/C21H19Cl2F3N4O3/c22-14-7-5-13(6-8-14)19-28-30(20(33)29(19)10-9-21(24,25)26)11-18(32)27-17(12-31)15-3-1-2-4-16(15)23/h1-8,17,31H,9-12H2,(H,27,32)
InChIKeyRFNRNDJWHWHBKX-UHFFFAOYSA-N
XLogP3.82
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.31
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 130349794
[1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid
CID 118040939
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide
CID 130349827
[2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate
CID 130349942
[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87103465
N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 59536759
[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate
CID 130349808
2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide
CID 59536775
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 130349908
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide
CID 147608977
[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate
CID 158829365
methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate
CID 58011837

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide (CID 91430191) is N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NC(CO)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is RFNRNDJWHWHBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O3/c22-14-7-5-13(6-8-14)19-28-30(20(33)29(19)10-9-21(24,25)26)11-18(32)27-17(12-31)15-3-1-2-4-16(15)23/h1-8,17,31H,9-12H2,(H,27,32).
What are the key properties of N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 503.31 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 91430191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).