N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide

C₁₈H₁₄F₄N₂O₂SCAS 90356-78-8398.38 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Aryl halide Nitrile Sulfide

Properties

Molecular formula: C₁₈H₁₄F₄N₂O₂S
Molar mass: 398.38 g/mol
Exact mass: 398.0712 Da
Melting point: 116–117 °C
logP: 4.85Crippen estimate
Polar surface area: 76.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 5

Hazards

Danger

H351 Suspected of causing cancer71.4% of notifiers
H360 May damage fertility or the unborn child71.4% of notifiers
H411 Toxic to aquatic life with long lasting effects78.6% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P273, P280, P318, P391, P405, P501

Identifiers

CAS number

90356-78-8

SMILES

CC(O)(CSc1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1

InChIKey

GCGWWKKSGPETMI-UHFFFAOYSA-N

InChI

InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

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Names and synonyms

4 names

Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-
Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-, (±)-
N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide
Bicalutamide sulfide

Work with N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide

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

Bicalutamide90357-06-569 % similar MK 2866841205-47-861 % similar (2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide1010396-29-857 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-056 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide90357-53-249 % similar (R)-Bicalutamide113299-40-446 % similar 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-645 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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