CID 462571

Chembl342137

Structural Information

Molecular Formula
C28H38F3N5O
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=C(N=C4C)C)C)C
InChI
InChI=1S/C28H38F3N5O/c1-18-17-35(15-16-36(18)21(4)23-7-9-24(10-8-23)28(29,30)31)27(6)11-13-34(14-12-27)26(37)25-19(2)32-22(5)33-20(25)3/h7-10,18,21H,11-17H2,1-6H3/t18-,21-/m0/s1
InChIKey
UMOFYSFQZJYWNT-RXVVDRJESA-N
Compound name
[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

517.30286 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.31014 233.4
[M+Na]+ 540.29208 238.0
[M-H]- 516.29558 234.3
[M+NH4]+ 535.33668 234.2
[M+K]+ 556.26602 230.3
[M+H-H2O]+ 500.30012 216.8
[M+HCOO]- 562.30106 233.4
[M+CH3COO]- 576.31671 248.4
[M+Na-2H]- 538.27753 226.0
[M]+ 517.30231 224.7
[M]- 517.30341 224.7
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

No patent data available for this compound.