CID 11621743

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

Structural Information

Molecular Formula
C33H40F3N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C(F)(F)F)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H40F3N5O6S/c34-33(35,36)48(44,45)40-30-19-27(32(43)38-26-16-8-10-18-29(26)47-22-24-13-5-2-6-14-24)41(39-30)20-31(42)37-25-15-7-9-17-28(25)46-21-23-11-3-1-4-12-23/h1-6,11-14,19,25-26,28-29H,7-10,15-18,20-22H2,(H,37,42)(H,38,43)(H,39,40)/t25-,26-,28-,29-/m0/s1
InChIKey
QNYAWMYNQJCKES-DZXSPZCNSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-5-(trifluoromethylsulfonylamino)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

691.26514 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.27242 247.6
[M+Na]+ 714.25436 243.9
[M-H]- 690.25786 253.4
[M+NH4]+ 709.29896 242.8
[M+K]+ 730.22830 239.5
[M+H-H2O]+ 674.26240 233.4
[M+HCOO]- 736.26334 250.9
[M+CH3COO]- 750.27899 274.7
[M+Na-2H]- 712.23981 245.8
[M]+ 691.26459 241.2
[M]- 691.26569 241.2
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

patents stripe