CID 16098639

Chembl386942

Structural Information

Molecular Formula
C36H41F3N6O2
SMILES
C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCN(CC5)C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C36H41F3N6O2/c37-36(38,39)29-15-17-31(18-16-29)44-21-19-43(20-22-44)25-30-26-45(42-41-30)34(24-28-11-5-2-6-12-28)33(23-27-9-3-1-4-10-27)40-35(46)47-32-13-7-8-14-32/h1-6,9-12,15-18,26,32-34H,7-8,13-14,19-25H2,(H,40,46)/t33-,34-/m0/s1
InChIKey
FQLDYRIDUMTKQK-HEVIKAOCSA-N
Compound name
cyclopentyl N-[(2S,3S)-1,4-diphenyl-3-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]triazol-1-yl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.3243 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.33158 243.5
[M+Na]+ 669.31352 240.5
[M-H]- 645.31702 249.8
[M+NH4]+ 664.35812 237.9
[M+K]+ 685.28746 232.7
[M+H-H2O]+ 629.32156 225.4
[M+HCOO]- 691.32250 246.7
[M+CH3COO]- 705.33815 243.4
[M+Na-2H]- 667.29897 234.8
[M]+ 646.32375 234.0
[M]- 646.32485 234.0
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.