CID 16074194

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

Structural Information

Molecular Formula
C34H34F3N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NC(=O)C(F)(F)F)C(=O)NC3=CC=CC=C3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C34H34F3N5O5/c35-34(36,37)33(45)40-30-19-27(32(44)39-26-16-8-10-18-29(26)47-22-24-13-5-2-6-14-24)42(41-30)20-31(43)38-25-15-7-9-17-28(25)46-21-23-11-3-1-4-12-23/h1-6,8,10-14,16,18-19,25,28H,7,9,15,17,20-22H2,(H,38,43)(H,39,44)(H,40,41,45)/t25-,28-/m0/s1
InChIKey
KNTKEJXLTLHXBO-LSYYVWMOSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-(2-phenylmethoxyphenyl)-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.2512 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.25848 244.7
[M+Na]+ 672.24042 242.7
[M-H]- 648.24392 252.0
[M+NH4]+ 667.28502 241.0
[M+K]+ 688.21436 237.7
[M+H-H2O]+ 632.24846 228.3
[M+HCOO]- 694.24940 256.1
[M+CH3COO]- 708.26505 271.2
[M+Na-2H]- 670.22587 241.5
[M]+ 649.25065 239.1
[M]- 649.25175 239.1
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

No patent data available for this compound.