CID 3009356

Chembl312344

Structural Information

Molecular Formula
C30H40F3N5O
SMILES
C[C@H]1CN(CCN1[C@@H](CC2CC2)C3=CC=C(C=C3)C(F)(F)F)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C
InChI
InChI=1S/C30H40F3N5O/c1-20-18-37(29(4)11-13-36(14-12-29)28(39)27-21(2)34-19-35-22(27)3)15-16-38(20)26(17-23-5-6-23)24-7-9-25(10-8-24)30(31,32)33/h7-10,19-20,23,26H,5-6,11-18H2,1-4H3/t20-,26-/m0/s1
InChIKey
JBVORPHTFJNKFO-FNZWTVRRSA-N
Compound name
[4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.3185 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.32578 242.1
[M+Na]+ 566.30772 246.0
[M-H]- 542.31122 244.9
[M+NH4]+ 561.35232 237.0
[M+K]+ 582.28166 237.7
[M+H-H2O]+ 526.31576 225.6
[M+HCOO]- 588.31670 242.7
[M+CH3COO]- 602.33235 243.0
[M+Na-2H]- 564.29317 234.0
[M]+ 543.31795 234.6
[M]- 543.31905 234.6
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.