CID 11578617

1h-pyrazole-1-acetamide, n-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-3-[[[4-(trifluoromethyl)phenyl]sulfonyl]amino]-

Structural Information

Molecular Formula
C39H44F3N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)C(F)(F)F)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H44F3N5O6S/c40-39(41,42)29-19-21-30(22-20-29)54(50,51)46-36-23-33(38(49)44-32-16-8-10-18-35(32)53-26-28-13-5-2-6-14-28)47(45-36)24-37(48)43-31-15-7-9-17-34(31)52-25-27-11-3-1-4-12-27/h1-6,11-14,19-23,31-32,34-35H,7-10,15-18,24-26H2,(H,43,48)(H,44,49)(H,45,46)/t31-,32-,34-,35-/m0/s1
InChIKey
INPNOKVSWLQLTQ-IIFAZUGRSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

767.29645 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.30373 262.2
[M+Na]+ 790.28567 257.5
[M-H]- 766.28917 270.3
[M+NH4]+ 785.33027 253.8
[M+K]+ 806.25961 252.7
[M+H-H2O]+ 750.29371 246.7
[M+HCOO]- 812.29465 264.5
[M+CH3COO]- 826.31030 288.1
[M+Na-2H]- 788.27112 259.9
[M]+ 767.29590 255.5
[M]- 767.29700 255.5
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

patents stripe