(2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide

C₁₈H₁₃ClF₄N₂O₃CAS 1010396-29-8416.76 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Aryl halide Ether Nitrile

Properties

Molecular formula: C₁₈H₁₃ClF₄N₂O₃
Molar mass: 416.76 g/mol
Exact mass: 416.0551 Da
Melting point: 119–121 °C
logP: 4.79Crippen estimate
Polar surface area: 85.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H413 May cause long lasting harmful effects to aquatic life100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P501

Identifiers

CAS number

1010396-29-8

SMILES

C[C@](O)(COc1ccc(Cl)c(F)c1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1

InChIKey

SSFVOEAXHZGTRJ-KRWDZBQOSA-N

InChI

InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

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Names and synonyms

4 names

(2S)-3-(4-Chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Propanamide, 3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-, (2S)-
S 23
S 23 (Contraceptive)

Work with (2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-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

MK 2866841205-47-874 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide90356-78-857 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-055 % similar Bicalutamide90357-06-554 % similar Andarine401900-40-147 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide90357-53-244 % similar Ostarine(mk-2866)1202044-20-943 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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