In this present study, the possibility of using 2,6-bis(4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP) as an antiviral agent against HIV was carefully evaluated. In order to achieve this, the compound BCIP was synthesized and characterized employing various spectroscopic methods including FT-IR, ¹³C-NMR and ¹H-NMR. The theoretical calculations for the compound were carried out using density functional theory (DFT) computation at the DFT/ωBD7XD/6–311++(2d,2p) level of theory. In order to provide essential details concerning the non-covalent interaction of the molecules, the Hirshfeld analysis alongside finger plot has been carried out in this study. Furthermore, the natural bond orbital has been employed to provide more elucidation on charge transfer due to the inter and intramolecular interaction. Also, the antiviral potential of the BCIP compound against HIV was observed from the molecular docking studies. The docking result suggest that the drug has a good biological activity with values of -7.11 and -7.8 kcal/mol for two different protein 5V4Y and 6OGP respectively. Furthermore, the SwissADME online tool was utilized to explore the pharmacokinetic and physicochemical features of the BCIP molecule.