CID 5481899

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

Structural Information

Molecular Formula
C24H20ClF5N6O2
SMILES
CC1=NN(C(=C1C(=O)N[C@H](C)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)C(F)(F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClF5N6O2/c1-13-20(21(24(28,29)30)36(34-13)17-6-3-15(25)4-7-17)22(37)33-14(2)23(38,10-35-12-31-11-32-35)18-8-5-16(26)9-19(18)27/h3-9,11-12,14,38H,10H2,1-2H3,(H,33,37)/t14-,23-/m1/s1
InChIKey
ITSZOJFXNZJMNQ-QKFKETGDSA-N
Compound name
1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.1257 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.13298 220.8
[M+Na]+ 577.11492 230.6
[M-H]- 553.11842 222.5
[M+NH4]+ 572.15952 222.3
[M+K]+ 593.08886 221.8
[M+H-H2O]+ 537.12296 205.8
[M+HCOO]- 599.12390 225.5
[M+CH3COO]- 613.13955 246.7
[M+Na-2H]- 575.10037 217.3
[M]+ 554.12515 220.7
[M]- 554.12625 220.7
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.