CID 49773085

5-[[5-(1h-benzimidazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid

Structural Information

Molecular Formula
C32H27F3N4O4
SMILES
CC1=CC=C(C=C1)C(=O)N(C2=C(C=C(C=C2)OC3=C(C=C(C=N3)CC4=NC5=CC=CC=C5N4)C(F)(F)F)C(=O)O)C(C)C
InChI
InChI=1S/C32H27F3N4O4/c1-18(2)39(30(40)21-10-8-19(3)9-11-21)27-13-12-22(16-23(27)31(41)42)43-29-24(32(33,34)35)14-20(17-36-29)15-28-37-25-6-4-5-7-26(25)38-28/h4-14,16-18H,15H2,1-3H3,(H,37,38)(H,41,42)
InChIKey
NBTCBODQGFHNFC-UHFFFAOYSA-N
Compound name
5-[5-(1H-benzimidazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxy-2-[(4-methylbenzoyl)-propan-2-ylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1984 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.20568 239.2
[M+Na]+ 611.18762 244.6
[M-H]- 587.19112 244.7
[M+NH4]+ 606.23222 238.8
[M+K]+ 627.16156 238.0
[M+H-H2O]+ 571.19566 224.3
[M+HCOO]- 633.19660 248.9
[M+CH3COO]- 647.21225 258.9
[M+Na-2H]- 609.17307 235.7
[M]+ 588.19785 239.4
[M]- 588.19895 239.4
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.