LASSBio-1601, a cyclohexyl-N-acylhydrazone derivative, was synthesized as part of a research program to develop a series of anti-inflammatory and analgesic compounds. A complete knowledge of the structure, including stereochemistry, is essential to lead optimization in drug discovery. In this work different techniques were used to obtain detailed information on the evolution of the structural characteristics of this compound from fluids to solid state, in order to shed some light on the conformation of the molecule in different physical states. By quoting the aforementioned structural analysis, a crystal morphology prediction, compared with the experimentally inferred SEM images, has been performed to analyze potentially alternative routes useful for pharmaceutical tableting.