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.

咪唑并[1,2- a ]吡啶衍生物具有良好的生物活性，广泛存在于药物分子中。设计合成了标题化合物( S ) -N- (1-苯乙基)-6-(4-(三氟甲氧基)苯基)咪唑并[1,2 - a ]吡啶-2-甲酰胺，并对其结构进行了光谱表征技巧。目标分子的单晶结构通过 X 射线衍射证实，优化的分子晶体结构基于密度泛函理论 (DFT) 计算，使用 B3LYP/6–311+ G(2d, p) 函数，并与 X 射线衍射数据进行比较。DFT优化后的分子结构与X射线单晶衍射确定的晶体结构一致。还介绍了标题化合物的几何参数、分子静电势 (MEP) 和前沿分子轨道 (FMO) 分析。本研究还对 MCF-7 和 A375 进行了振动和抗肿瘤分析。