CID 463319

Chembl344607

Structural Information

Molecular Formula
C33H40F3N5O
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)C5=CC=CC=C5)C)C
InChI
InChI=1S/C33H40F3N5O/c1-22-21-40(19-20-41(22)25(4)26-11-13-28(14-12-26)33(34,35)36)32(5)15-17-39(18-16-32)31(42)29-23(2)37-30(38-24(29)3)27-9-7-6-8-10-27/h6-14,22,25H,15-21H2,1-5H3/t22-,25-/m0/s1
InChIKey
QHHGCBRDJMDQEW-DHLKQENFSA-N
Compound name
(4,6-dimethyl-2-phenylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

579.3185 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.32578 249.3
[M+Na]+ 602.30772 252.5
[M-H]- 578.31122 252.4
[M+NH4]+ 597.35232 246.5
[M+K]+ 618.28166 243.2
[M+H-H2O]+ 562.31576 230.0
[M+HCOO]- 624.31670 248.4
[M+CH3COO]- 638.33235 250.1
[M+Na-2H]- 600.29317 241.4
[M]+ 579.31795 239.3
[M]- 579.31905 239.3
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.