CID 490657

3h-1,2,4-triazol-3-one, 4-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[[4-(trifluoromethoxy)phenyl]methyl]-

Structural Information

Molecular Formula
C32H31F5N8O3
SMILES
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=CC=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)OC(F)(F)F
InChI
InChI=1S/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3
InChIKey
HEAOYZUDBIUSJN-UHFFFAOYSA-N
Compound name
4-[4-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

670.24396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.25124 248.3
[M+Na]+ 693.23318 254.1
[M-H]- 669.23668 251.5
[M+NH4]+ 688.27778 239.2
[M+K]+ 709.20712 243.6
[M+H-H2O]+ 653.24122 229.6
[M+HCOO]- 715.24216 248.3
[M+CH3COO]- 729.25781 249.0
[M+Na-2H]- 691.21863 242.1
[M]+ 670.24341 243.4
[M]- 670.24451 243.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe