CID 5481913

2-(4-cyanophenyl)-n-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-(trifluoromethyl)thiazole-5-carboxamide

Structural Information

Molecular Formula
C24H17F5N6O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=C(N=C(S3)C4=CC=C(C=C4)C#N)C(F)(F)F
InChI
InChI=1S/C24H17F5N6O2S/c1-13(23(37,10-35-12-31-11-32-35)17-7-6-16(25)8-18(17)26)33-21(36)19-20(24(27,28)29)34-22(38-19)15-4-2-14(9-30)3-5-15/h2-8,11-13,37H,10H2,1H3,(H,33,36)/t13-,23-/m1/s1
InChIKey
KXPUOWCKEPZZLX-JCQPUDPBSA-N
Compound name
2-(4-cyanophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

548.1054 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.11268 221.7
[M+Na]+ 571.09462 230.9
[M-H]- 547.09812 220.9
[M+NH4]+ 566.13922 222.8
[M+K]+ 587.06856 223.0
[M+H-H2O]+ 531.10266 201.2
[M+HCOO]- 593.10360 224.9
[M+CH3COO]- 607.11925 249.4
[M+Na-2H]- 569.08007 216.6
[M]+ 548.10485 214.6
[M]- 548.10595 214.6
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

patents stripe