CID 3009352

Chembl263555

Structural Information

Molecular Formula
C28H38F3N5O
SMILES
CC[C@@H](C1=CC=C(C=C1)C(F)(F)F)N2CCN(C[C@@H]2C)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C
InChI
InChI=1S/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1
InChIKey
BQIFXNSKBXZEIQ-CYFREDJKSA-N
Compound name
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

517.30286 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.31014 233.1
[M+Na]+ 540.29208 236.7
[M-H]- 516.29558 233.4
[M+NH4]+ 535.33668 233.5
[M+K]+ 556.26602 228.9
[M+H-H2O]+ 500.30012 216.1
[M+HCOO]- 562.30106 233.0
[M+CH3COO]- 576.31671 247.1
[M+Na-2H]- 538.27753 226.3
[M]+ 517.30231 223.9
[M]- 517.30341 223.9
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.