CID 129240620

Enpatoran

Structural Information

Molecular Formula
C16H15F3N4
SMILES
C1[C@@H](CN(C[C@@H]1N)C2=C3C=CC=NC3=C(C=C2)C#N)C(F)(F)F
InChI
InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1
InChIKey
BJXYHBKEQFQVES-NWDGAFQWSA-N
Compound name
5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

22725
Patents

320.12488 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13216 177.3
[M+Na]+ 343.11410 187.2
[M+NH4]+ 338.15870 179.5
[M+K]+ 359.08804 177.2
[M-H]- 319.11760 169.2
[M+Na-2H]- 341.09955 178.5
[M]+ 320.12433 175.5
[M]- 320.12543 175.5
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

patents stripe