chempirical

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

C21H25F6N3O6CAS 1034975-62-6529.44 g/mol

Open in Covalent MOL file
NNOOHNOFFFOOHOFFF
Alkyl halideAmideCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C21H25F6N3O6
Molar mass
529.44 g/mol
Exact mass
529.1648 Da
logP
2.84Crippen estimate
Polar surface area
110.6 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4

Identifiers

CAS number
1034975-62-6
SMILES
CN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.O=C(O)C(F)(F)F
InChIKey
JKABYDPZTNAPTE-UHFFFAOYSA-N
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)

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Names and synonyms

1 names
  • 4-(4-Methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic acid trifluoroacetate

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-638 % similar 2-Amino-4-(4-methylpiperazin-1-yl) benzoic acid tertbutyl ester1034975-35-335 % similar Entrectinib1108743-60-734 % similar Netupitant290297-26-631 % similar Gsk26367711372540-25-431 % similar Difloxacin98106-17-330 % similar Pefloxacin70458-92-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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