CAS 1242137-16-1 N-Desmethylenzalutamide (HCID 70678916)

基本情報

CAS: 1242137-16-1
標準SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(N)=O)c(F)c1
InChIKey: JSFOGZGIBIQRPU-UHFFFAOYSA-N
分子式: C20H14F4N4O2S
平均分子量: 450.4 g/mol
単同位体質量: 450.07735957

概要

N-desmethylenzalutamide is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with ammonia. It has a role as an androgen antagonist and an antineoplastic agent. It is a nitrile, a member of benzamides, a thiocarbonyl compound, an imidazolidinone, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.

名称と識別子

優先名称: N-Desmethylenzalutamide
IUPAC: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
英語名: N-desMethyl EnzalutaMide
分子式: C20H14F4N4O2S
分子量: 450.41

名称と別名

N-desmethylenzalutamide4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzamideCHEBI:68538DTXSID6011114084-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzamideRefChem:1091717DTXCID401543021N-desmethyl enzalutamide1242137-16-1Enzalutamide Impurity R4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamideCHEMBL5171907

名称をさらに表示

Enzalutamide impurity BEnzalutamide impurity OEnzalutamide N-Desmethyl ImpurityCS-1325D3-EZ-TJXAD3-EZLA-IM2N-desmethyl MDV3100N-desmethyl MDV-3100Enzalutamide Impurity 2

4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluorobenzamide4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzamideQ271370044-?[3-?[4-?Cyano-?3-?(trifluoromethyl)?phenyl]?-?5,?5-?dimethyl-?4-?oxo-?2-?thioxo-?1-?imidazolidinyl]?-?2-?fluorobenzamideMFCD24386671N-desmethyl Enzalutamide?N-desmethyl MDV 3100N-Desmethylenzalutamide (M2)

物性

構造計算による物性

XLogP: 3.2
極性表面積: 123 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 3
重原子数: 31
形式電荷: 0
複雑度: 824

実験および物理化学的性質

DrugsPharmaceuticals -> Metabolite of Enzalutamide

物理化学的性質

融点: 230 oC · >230oC (dec.)
沸点: 572.4 · 572.4±60.0 °C(Predicted)
比重(密度): 1.55 · 1.55±0.1 g/cm3(Predicted)
貯蔵温度: Amber Vial, Refrigerator
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量、加熱）
酸解離定数(Pka): 14.86 · 14.86±0.50(Predicted)
外見: 個体
色: ホワイトからオフホワイト
安定性: 光に敏感
InChI: InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)
InChIKey: JSFOGZGIBIQRPU-UHFFFAOYSA-N
SMILES: C(N)(=O)C1=CC=C(N2C(=S)N(C3=CC=C(C#N)C(C(F)(F)F)=C3)C(=O)C2(C)C)C=C1F