chempirical

Tiplaxtinin

C24H16F3NO4CAS 393105-53-8439.39 g/mol

Open in Covalent MOL file
OOHONOFFF
Alkyl halideCarboxylic acidEtherKetone

Properties

Molecular formula
C24H16F3NO4
Molar mass
439.39 g/mol
Exact mass
439.1031 Da
Melting point
169–171 °C
logP
5.52Crippen estimate
Polar surface area
68.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6

Identifiers

CAS number
393105-53-8
SMILES
O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIKey
ODXQFEWQSHNQNI-UHFFFAOYSA-N
InChI
InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Indole-3-acetic acid, α-oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-
  • α-Oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole-3-acetic acid
  • PAI 039
  • Tiplasinin

Work with Tiplaxtinin

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

1-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-443 % similar 4-(Trifluoromethoxy)benzoic acid330-12-133 % similar 5-Trifluoromethoxysalicylic acid129644-57-132 % similar Triflumuron64628-44-032 % similar (Trifluoromethoxy)benzene456-55-331 % similar 1-Benzyl-1H-indole-3-carbaldehyde10511-51-031 % similar 2-(Trifluoromethoxy)benzeneacetic acid220239-67-831 % similar Bendazac20187-55-731 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook