4-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate

C₂₁H₂₅F₆N₃O₆CAS 1034975-62-6529.44 g/mol

Open in Covalent MOL file

Alkyl halide Amide Carboxylic acid Ether Tertiary 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 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

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

Work with 4-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Trifluoroacetic acid76-05-1Free acid Trifluoroacetic acid-d599-00-8Free acid, labelled Sodium trifluoroacetate2923-18-4Salt Silver trifluoroacetate2966-50-9Salt Mercuric trifluoroacetate13257-51-7Salt Lithium trifluoroacetate2923-17-3Salt N-Methylanilinium trifluoroacetate29885-95-8Salt Pyridinium trifluoroacetate464-05-1Salt Thallium(III) trifluoroacetate23586-53-0Salt Potassium trifluoroacetate2923-16-2Salt LL-37 (human) trifluoroacetate salt597562-32-8Salt Copper(II) trifluoroacetate hydrate123333-88-0Salt

Similar compounds

4-(4-Methylpiperazino)benzoic acid86620-62-438 % similar 3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-638 % similar 2-Amino-4-(4-methylpiperazin-1-yl) benzoic acid tertbutyl ester1034975-35-335 % similar 2-Morpholinobenzoic acid42106-48-934 % similar Entrectinib1108743-60-734 % similar 4-Morpholinobenzoic acid7470-38-433 % similar Netupitant290297-26-631 % similar Defluoro levofloxacin117620-85-631 % similar

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

Elsewhere

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