CID 483743

1-(4,6-dimethyl-pyrimidin-5-yl)-1-(4-{(s)-3-methyl-4-[(s)-1-(4-trifluoromethoxy-phenyl)-propyl]-piperazin-1-yl}-piperidin-1-yl)-methanone

Structural Information

Molecular Formula
C27H36F3N5O2
SMILES
CC[C@@H](C1=CC=C(C=C1)OC(F)(F)F)N2CCN(C[C@@H]2C)C3CCN(CC3)C(=O)C4=C(N=CN=C4C)C
InChI
InChI=1S/C27H36F3N5O2/c1-5-24(21-6-8-23(9-7-21)37-27(28,29)30)35-15-14-34(16-18(35)2)22-10-12-33(13-11-22)26(36)25-19(3)31-17-32-20(25)4/h6-9,17-18,22,24H,5,10-16H2,1-4H3/t18-,24-/m0/s1
InChIKey
WHCRZGMQQNHVSM-UUOWRZLLSA-N
Compound name
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2821 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28938 233.2
[M+Na]+ 542.27132 235.9
[M-H]- 518.27482 233.4
[M+NH4]+ 537.31592 231.3
[M+K]+ 558.24526 228.3
[M+H-H2O]+ 502.27936 215.9
[M+HCOO]- 564.28030 233.4
[M+CH3COO]- 578.29595 246.9
[M+Na-2H]- 540.25677 225.8
[M]+ 519.28155 224.6
[M]- 519.28265 224.6
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.