CID 16040281

N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C24H18F3N5O
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC3=C(C=CC=N3)C4=NC=NC=C4
InChI
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
InChIKey
NESXBRNDMQUVNG-UHFFFAOYSA-N
Compound name
N-[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

449.14633 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.15361 207.6
[M+Na]+ 472.13555 214.7
[M-H]- 448.13905 212.5
[M+NH4]+ 467.18015 210.8
[M+K]+ 488.10949 205.8
[M+H-H2O]+ 432.14359 191.6
[M+HCOO]- 494.14453 223.1
[M+CH3COO]- 508.16018 214.0
[M+Na-2H]- 470.12100 211.7
[M]+ 449.14578 202.7
[M]- 449.14688 202.7
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