CID 10477723

2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-n-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

Structural Information

Molecular Formula
C23H22F3N3O2
SMILES
CCCC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2NCC3=CNC(=O)C=C3)C(F)(F)F
InChI
InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
InChIKey
SHSORWZDEKFFLP-UHFFFAOYSA-N
Compound name
2-[(6-oxo-1H-pyridin-3-yl)methylamino]-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

429.1664 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17368 201.9
[M+Na]+ 452.15562 208.0
[M-H]- 428.15912 204.9
[M+NH4]+ 447.20022 208.6
[M+K]+ 468.12956 200.2
[M+H-H2O]+ 412.16366 188.7
[M+HCOO]- 474.16460 218.4
[M+CH3COO]- 488.18025 230.5
[M+Na-2H]- 450.14107 203.2
[M]+ 429.16585 197.1
[M]- 429.16695 197.1
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

patents stripe