CID 490656

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-(trifluoromethyl)phenyl]methyl]-

Structural Information

Molecular Formula
C32H31F5N8O2
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)C(F)(F)F
InChI
InChI=1S/C32H31F5N8O2/c1-22(31(47,18-43-20-38-19-39-43)28-11-6-25(33)16-29(28)34)41-12-14-42(15-13-41)26-7-9-27(10-8-26)44-21-40-45(30(44)46)17-23-2-4-24(5-3-23)32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3
InChIKey
RKIFSGOQLRESME-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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.249 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.25628 247.2
[M+Na]+ 677.23822 253.5
[M-H]- 653.24172 250.3
[M+NH4]+ 672.28282 238.9
[M+K]+ 693.21216 242.1
[M+H-H2O]+ 637.24626 228.5
[M+HCOO]- 699.24720 247.2
[M+CH3COO]- 713.26285 248.1
[M+Na-2H]- 675.22367 240.5
[M]+ 654.24845 241.2
[M]- 654.24955 241.2
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

No patent data available for this compound.