CID 463616

Chembl140827

Structural Information

Molecular Formula
C26H31Cl2F3N4O
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(C=NC=C4Cl)Cl)C
InChI
InChI=1S/C26H31Cl2F3N4O/c1-17-16-34(12-13-35(17)18(2)19-4-6-20(7-5-19)26(29,30)31)25(3)8-10-33(11-9-25)24(36)23-21(27)14-32-15-22(23)28/h4-7,14-15,17-18H,8-13,16H2,1-3H3/t17-,18-/m0/s1
InChIKey
CAZKDDQXONGRTE-ROUUACIJSA-N
Compound name
(3,5-dichloropyridin-4-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

0
Patents

542.1827 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.18998 225.3
[M+Na]+ 565.17192 230.7
[M-H]- 541.17542 226.4
[M+NH4]+ 560.21652 227.7
[M+K]+ 581.14586 222.0
[M+H-H2O]+ 525.17996 209.4
[M+HCOO]- 587.18090 218.3
[M+CH3COO]- 601.19655 245.4
[M+Na-2H]- 563.15737 218.9
[M]+ 542.18215 219.1
[M]- 542.18325 219.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.