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CAS 1034975-62-6

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Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1)

Description:
Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1) is a complex organic compound characterized by its multi-functional structure, which includes a benzoic acid moiety, a piperazine ring, and a tetrahydropyran unit. The presence of trifluoroacetyl and trifluoroacetate groups indicates significant fluorine content, which can enhance lipophilicity and influence biological activity. This compound is likely to exhibit moderate solubility in organic solvents and may show limited solubility in water due to the hydrophobic characteristics imparted by the piperazine and tetrahydropyran components. Its molecular structure suggests potential applications in medicinal chemistry, particularly in the development of pharmaceuticals, given the piperazine's common use in drug design. Additionally, the presence of multiple functional groups may allow for various chemical reactions, making it a versatile compound in synthetic organic chemistry. Safety and handling considerations should be taken into account due to the presence of fluorinated groups, which can pose environmental and health risks.
Formula:C19H24F3N3O4·C2HF3O2
InChI:InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
InChI key:InChIKey=JKABYDPZTNAPTE-UHFFFAOYSA-N
SMILES:N(C(C(F)(F)F)=O)(C1=C(C(O)=O)C=CC(=C1)N2CCN(C)CC2)C3CCOCC3.C(C(O)=O)(F)(F)F
Synonyms:
  • 4-(4-Methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic acid trifluoroacetate
  • Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1)
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