Synthesis, crystal structure and vibrational properties studies of (S)-N-(1-phenylethyl)-6-(4-(trifluoromethoxy)phenyl)imidazo[ 1,2-a]pyridine-2-carboxamide

Imidazo[1,2-a]pyridine derivatives, exhibiting good biological activity, are widely present in drug molecules. The title compound (S)-N-(1-phenylethyl)-6-(4-(trifluoromethoxy)phenyl)imidazo[1,2-a]pyridine-2-carboxamide was designed and synthesized, and the structure was characterized by spectroscopic techniques. The single crystal structure of the target molecule was confirmed by X-ray diffraction, and the optimized molecular crystal structures were determined on the basis of density functional theory (DFT) calculations using B3LYP/6-311+G(2d, p) functional, and compared with the X-ray diffraction data. The molecular structure optimized by DFT was consistent with the crystal structure determined by X-ray single crystal diffraction. The geometrical parameters, molecular electrostatic potential (MEP), and frontier molecular orbital (FMO) analysis of the titled compound are also presented. Vibrational and antitumor analyses of MCF-7 and A375 were also performed in this research. (C) 2022 Elsevier B.V. All rights reserved.