CID 5481887

(1r,2r)-1-[(4-trifluoromethoxy)phenyl]-n-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-5-meth-yl-1h-pyrazole-4-carboxamide

Structural Information

Molecular Formula
C24H21F5N6O3
SMILES
CC1=C(C=NN1C2=CC=C(C=C2)OC(F)(F)F)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C24H21F5N6O3/c1-14-19(10-31-35(14)17-4-6-18(7-5-17)38-24(27,28)29)22(36)33-15(2)23(37,11-34-13-30-12-32-34)20-8-3-16(25)9-21(20)26/h3-10,12-13,15,37H,11H2,1-2H3,(H,33,36)/t15-,23-/m1/s1
InChIKey
IZJDFJGWOMOWEC-IQMFZBJNSA-N
Compound name
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

536.15955 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16683 217.2
[M+Na]+ 559.14877 225.2
[M-H]- 535.15227 218.9
[M+NH4]+ 554.19337 218.2
[M+K]+ 575.12271 218.3
[M+H-H2O]+ 519.15681 202.3
[M+HCOO]- 581.15775 226.7
[M+CH3COO]- 595.17340 244.4
[M+Na-2H]- 557.13422 215.2
[M]+ 536.15900 215.7
[M]- 536.16010 215.7
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

patents stripe