CID 5481891

(1r,2r)-1-(2,6-dichlorophenyl)-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
C23H20Cl2F2N6O2
SMILES
CC1=C(C=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H20Cl2F2N6O2/c1-13-17(9-29-33(13)21-6-3-15(24)7-19(21)25)22(34)31-14(2)23(35,10-32-12-28-11-30-32)18-5-4-16(26)8-20(18)27/h3-9,11-12,14,35H,10H2,1-2H3,(H,31,34)/t14-,23-/m1/s1
InChIKey
QXDIUOMCZPQFSU-QKFKETGDSA-N
Compound name
1-(2,4-dichlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.0993 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.10658 214.5
[M+Na]+ 543.08852 224.3
[M-H]- 519.09202 218.8
[M+NH4]+ 538.13312 217.8
[M+K]+ 559.06246 215.7
[M+H-H2O]+ 503.09656 201.1
[M+HCOO]- 565.09750 219.1
[M+CH3COO]- 579.11315 221.0
[M+Na-2H]- 541.07397 210.8
[M]+ 520.09875 218.9
[M]- 520.09985 218.9
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.