CID 3009357

Chembl80251

Structural Information

Molecular Formula
C29H37F6N5O
SMILES
C[C@H]1CN(CCN1[C@@H](CCC(F)(F)F)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C
InChI
InChI=1S/C29H37F6N5O/c1-19-17-39(27(4)11-13-38(14-12-27)26(41)25-20(2)36-18-37-21(25)3)15-16-40(19)24(9-10-28(30,31)32)22-5-7-23(8-6-22)29(33,34)35/h5-8,18-19,24H,9-17H2,1-4H3/t19-,24-/m0/s1
InChIKey
YBVNHKQEBNISKG-CYFREDJKSA-N
Compound name
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.2902 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29748 246.6
[M+Na]+ 608.27942 250.5
[M-H]- 584.28292 243.3
[M+NH4]+ 603.32402 244.3
[M+K]+ 624.25336 241.8
[M+H-H2O]+ 568.28746 227.5
[M+HCOO]- 630.28840 241.5
[M+CH3COO]- 644.30405 257.1
[M+Na-2H]- 606.26487 238.9
[M]+ 585.28965 233.9
[M]- 585.29075 233.9
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.