[(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

C25H21ClF6N6O5 — CID 138608556

IUPAC[(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
SMILESCC(=O)O[C@@H](C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H21ClF6N6O5/c1-13(42-14(2)39)21-33-20(34-38(21)17-5-3-4-6-18(17)43-25(30,31)32)12-37-23(41)36(11-19(40)24(27,28)29)22(35-37)15-7-9-16(26)10-8-15/h3-10,13,19,40H,11-12H2,1-2H3/t13-,19-/m0/s1
InChIKeyYFVZPUIRFSBQGR-DJJJIMSYSA-N
MW634.92 g/mol
LogP4.44
Rot. Bonds9

About [(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

[(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 (PubChem CID 138608556) has the molecular formula C25H21ClF6N6O5 and a molecular weight of 634.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138608556
Molecular FormulaC25H21ClF6N6O5
Molecular Weight634.92 g/mol
Exact Mass634.12
IUPAC Name[(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
SMILESCC(=O)O[C@@H](C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H21ClF6N6O5/c1-13(42-14(2)39)21-33-20(34-38(21)17-5-3-4-6-18(17)43-25(30,31)32)12-37-23(41)36(11-19(40)24(27,28)29)22(35-37)15-7-9-16(26)10-8-15/h3-10,13,19,40H,11-12H2,1-2H3/t13-,19-/m0/s1
InChIKeyYFVZPUIRFSBQGR-DJJJIMSYSA-N
XLogP4.44
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1OC(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is YFVZPUIRFSBQGR-DJJJIMSYSA-N. The full InChI is InChI=1S/C25H21ClF6N6O5/c1-13(42-14(2)39)21-33-20(34-38(21)17-5-3-4-6-18(17)43-25(30,31)32)12-37-23(41)36(11-19(40)24(27,28)29)22(35-37)15-7-9-16(26)10-8-15/h3-10,13,19,40H,11-12H2,1-2H3/t13-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 634.92 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138608556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).