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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.