TABLE 1

Physicochemical properties of compound 1

PropertyaDescription
MW419.228
MFC17H15Cl2F3N4O
SMILES stringFC(F)(F)c1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(= O)NC1CCCC1
aring2
clogp4.602
hba3
hbd2
heavy27
tpsa66.91
  • a MW, molecular weight; MF, molecular formula; SMILES, simplified molecular-input line-entry system; aring, number of aromatic rings; clogp, calculated partition-coefficient between n-octanol and water; hba, hydrogen-bond acceptor; hbd, hydrogen-bond donor; heavy, number of heavy atoms (no hydrogen atoms); tpsa, total polar surface area.