[(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate

C25H20Cl3F4N5O4 — CID 164896652

IUPAC[(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1nc(Cn2c(Cl)c(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cc(F)ccc1Cl
InChIInChI=1S/C25H20Cl3F4N5O4/c1-12(41-13(2)38)23-33-20(34-37(23)18-9-16(29)7-8-17(18)27)11-36-22(28)21(14-3-5-15(26)6-4-14)35(24(36)40)10-19(39)25(30,31)32/h3-9,12,19,39H,10-11H2,1-2H3/t12-,19-/m0/s1
InChIKeyHGTJFDBVQPNANR-BUXKBTBVSA-N
MW636.82 g/mol
LogP5.59
Rot. Bonds8

About [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate

[(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate (PubChem CID 164896652) has the molecular formula C25H20Cl3F4N5O4 and a molecular weight of 636.82 g/mol. Its IUPAC name is [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate
PubChem CID164896652
Molecular FormulaC25H20Cl3F4N5O4
Molecular Weight636.82 g/mol
Exact Mass635.05
IUPAC Name[(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1nc(Cn2c(Cl)c(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cc(F)ccc1Cl
InChIInChI=1S/C25H20Cl3F4N5O4/c1-12(41-13(2)38)23-33-20(34-37(23)18-9-16(29)7-8-17(18)27)11-36-22(28)21(14-3-5-15(26)6-4-14)35(24(36)40)10-19(39)25(30,31)32/h3-9,12,19,39H,10-11H2,1-2H3/t12-,19-/m0/s1
InChIKeyHGTJFDBVQPNANR-BUXKBTBVSA-N
XLogP5.59
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate 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

[(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate
CID 164896631
1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate
CID 155126082
1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate
CID 138608539
[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl] acetate
CID 138608535
5-chloro-4-(4-chlorophenyl)-1-[[1-(3,4-dichlorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
CID 175296980
5-chloro-4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
CID 175297142
[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl] acetate
CID 138608556
1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate
CID 138608576
5-chloro-4-(4-chlorophenyl)-1-[[5-(1-hydroxyethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
CID 175297012
4-(4-chlorophenyl)-1-[[1-(2,5-difluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
CID 175297001
[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate
CID 142564092
1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate
CID 138611295

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate (CID 164896652) is [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate is CC(=O)O[C@@H](C)c1nc(Cn2c(Cl)c(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cc(F)ccc1Cl.
What is the InChIKey of [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
The InChIKey is HGTJFDBVQPNANR-BUXKBTBVSA-N. The full InChI is InChI=1S/C25H20Cl3F4N5O4/c1-12(41-13(2)38)23-33-20(34-37(23)18-9-16(29)7-8-17(18)27)11-36-22(28)21(14-3-5-15(26)6-4-14)35(24(36)40)10-19(39)25(30,31)32/h3-9,12,19,39H,10-11H2,1-2H3/t12-,19-/m0/s1.
What are the key properties of [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
[(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate has a molecular weight of 636.82 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[[5-chloro-4-(4-chlorophenyl)-2-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-1-yl]methyl]-2-(2-chloro-5-fluorophenyl)-1,2,4-triazol-3-yl]ethyl] acetate is sourced from PubChem (CID 164896652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).