CID 490658

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]-3-fluorophenyl]-2,4-dihydro-2-[[4-(trifluoromethoxy)phenyl]methyl]-

Structural Information

Molecular Formula
C32H30F6N8O3
SMILES
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=C(C=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)OC(F)(F)F)F
InChI
InChI=1S/C32H30F6N8O3/c1-21(31(48,17-44-19-39-18-40-44)26-8-4-23(33)14-27(26)34)42-10-12-43(13-11-42)29-9-5-24(15-28(29)35)45-20-41-46(30(45)47)16-22-2-6-25(7-3-22)49-32(36,37)38/h2-9,14-15,18-21,48H,10-13,16-17H2,1H3
InChIKey
WYVLGGLILXPIQP-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]-3-fluorophenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.2345 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.24178 252.5
[M+Na]+ 711.22372 259.2
[M-H]- 687.22722 254.8
[M+NH4]+ 706.26832 242.9
[M+K]+ 727.19766 248.2
[M+H-H2O]+ 671.23176 233.2
[M+HCOO]- 733.23270 251.5
[M+CH3COO]- 747.24835 252.9
[M+Na-2H]- 709.20917 245.0
[M]+ 688.23395 247.2
[M]- 688.23505 247.2
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.