CID 16074067

1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C27H24ClF5N6O
SMILES
C1CN(CCN1CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)C4=CC=C(C=C4)C5=C(C=C(C=N5)C(F)(F)F)Cl
InChI
InChI=1S/C27H24ClF5N6O/c28-23-11-19(27(31,32)33)13-35-25(23)18-1-4-21(5-2-18)38-9-7-37(8-10-38)14-26(40,15-39-17-34-16-36-39)22-6-3-20(29)12-24(22)30/h1-6,11-13,16-17,40H,7-10,14-15H2
InChIKey
SPNUOZQLDKUGAJ-UHFFFAOYSA-N
Compound name
1-[4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.16205 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.16933 235.6
[M+Na]+ 601.15127 243.0
[M-H]- 577.15477 235.7
[M+NH4]+ 596.19587 232.0
[M+K]+ 617.12521 231.0
[M+H-H2O]+ 561.15931 216.0
[M+HCOO]- 623.16025 232.4
[M+CH3COO]- 637.17590 237.5
[M+Na-2H]- 599.13672 231.5
[M]+ 578.16150 228.7
[M]- 578.16260 228.7
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.