CID 490659

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-(trifluoromethyl)phenyl]methyl]-

Structural Information

Molecular Formula
C32H30F6N8O2
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)C(F)(F)F)F
InChI
InChI=1S/C32H30F6N8O2/c1-21(31(48,17-44-19-39-18-40-44)26-8-6-24(33)14-27(26)34)42-10-12-43(13-11-42)29-9-7-25(15-28(29)35)45-20-41-46(30(45)47)16-22-2-4-23(5-3-22)32(36,37)38/h2-9,14-15,18-21,48H,10-13,16-17H2,1H3
InChIKey
PCYZZKYRNGSDMF-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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.23956 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.24684 251.4
[M+Na]+ 695.22878 258.6
[M-H]- 671.23228 253.7
[M+NH4]+ 690.27338 242.6
[M+K]+ 711.20272 246.7
[M+H-H2O]+ 655.23682 232.1
[M+HCOO]- 717.23776 250.3
[M+CH3COO]- 731.25341 251.9
[M+Na-2H]- 693.21423 243.4
[M]+ 672.23901 245.0
[M]- 672.24011 245.0
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.