CID 5481914

2-(4-chlorophenyl)-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
C23H17ClF5N5O2S
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)Cl)C(F)(F)F
InChI
InChI=1S/C23H17ClF5N5O2S/c1-12(22(36,9-34-11-30-10-31-34)16-7-6-15(25)8-17(16)26)32-20(35)18-19(23(27,28)29)33-21(37-18)13-2-4-14(24)5-3-13/h2-8,10-12,36H,9H2,1H3,(H,32,35)/t12-,22-/m1/s1
InChIKey
KQOPKRFGGJCZEC-VERVWZFWSA-N
Compound name
2-(4-chlorophenyl)-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

557.07117 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.07845 217.9
[M+Na]+ 580.06039 228.0
[M-H]- 556.06389 220.8
[M+NH4]+ 575.10499 221.4
[M+K]+ 596.03433 219.3
[M+H-H2O]+ 540.06843 204.9
[M+HCOO]- 602.06937 220.3
[M+CH3COO]- 616.08502 243.3
[M+Na-2H]- 578.04584 214.0
[M]+ 557.07062 219.4
[M]- 557.07172 219.4
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