CID 16074226

1h-pyrazole-3,5-dicarboxamide, 1-[2-oxo-2-[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-n3-[[4-(trifluoromethyl)phenyl]methyl]-

Structural Information

Molecular Formula
C41H46F3N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCC3=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/C41H46F3N5O5/c42-41(43,44)31-21-19-28(20-22-31)24-45-39(51)34-23-35(40(52)47-33-16-8-10-18-37(33)54-27-30-13-5-2-6-14-30)49(48-34)25-38(50)46-32-15-7-9-17-36(32)53-26-29-11-3-1-4-12-29/h1-6,11-14,19-23,32-33,36-37H,7-10,15-18,24-27H2,(H,45,51)(H,46,50)(H,47,52)/t32-,33-,36-,37-/m0/s1
InChIKey
UAGBCDLTXPNIKH-SEXBWERRSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

745.3451 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.35238 264.4
[M+Na]+ 768.33432 258.2
[M-H]- 744.33782 272.5
[M+NH4]+ 763.37892 256.0
[M+K]+ 784.30826 252.9
[M+H-H2O]+ 728.34236 246.6
[M+HCOO]- 790.34330 270.2
[M+CH3COO]- 804.35895 288.7
[M+Na-2H]- 766.31977 257.3
[M]+ 745.34455 254.7
[M]- 745.34565 254.7
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