CID 5481900

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

Structural Information

Molecular Formula
C25H20F8N6O2
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)C(F)(F)F
InChI
InChI=1S/C25H20F8N6O2/c1-13-20(21(25(31,32)33)39(37-13)17-6-3-15(4-7-17)24(28,29)30)22(40)36-14(2)23(41,10-38-12-34-11-35-38)18-8-5-16(26)9-19(18)27/h3-9,11-12,14,41H,10H2,1-2H3,(H,36,40)/t14-,23-/m1/s1
InChIKey
IYEQRDHUKCMDRT-QKFKETGDSA-N
Compound name
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-methyl-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.152 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.15928 227.3
[M+Na]+ 611.14122 236.5
[M-H]- 587.14472 226.0
[M+NH4]+ 606.18582 226.7
[M+K]+ 627.11516 228.2
[M+H-H2O]+ 571.14926 210.9
[M+HCOO]- 633.15020 231.6
[M+CH3COO]- 647.16585 253.5
[M+Na-2H]- 609.12667 223.8
[M]+ 588.15145 221.2
[M]- 588.15255 221.2
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.