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]+ 520.289376 233.2
[M+Na]+ 542.271318 235.9
[M-H]- 518.274824 233.4
[M+NH4]+ 537.315923 231.3
[M+K]+ 558.245258 228.3
[M+H-H2O]+ 502.279360 215.9
[M+HCOO]- 564.280301 233.4
[M+CH3COO]- 578.295951 246.9
[M+Na-2H]- 540.256766 225.8
[M]+ 519.28155142 224.6
[M]- 519.28264858 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.