N-des메틸엔잘루타미드

N-Desmethylenzalutamide

HCID 70678916

기본 정보

CAS: 1242137-16-1
표준 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
분자식: C20H14F4N4O2S
평균 분자량: 450.4 g/mol
단동위원소 질량: 450.07735957

개요

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.

이름 및 식별자

우선 이름: N-Desmethylenzalutamide
IUPAC: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
현지명: N-des메틸엔잘루타미드
영어명: N-desMethyl EnzalutaMide
분자식: C20H14F4N4O2S
분자량: 450.41

이름 및 동의어

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

이름 더 보기

N-des메틸엔잘루타미드Enzalutamide 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)

데이터베이스 식별자

CAS: 1242137-16-1
PubChem CID: 70678916
DTXSID: DTXSID601111408
ChEMBL: CHEMBL5171907
ChEBI: CHEBI:68538
UNII: 567TX6UB9S
Nikkaji: J3.750.838A

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 123 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 3
무거운 원자 수: 31
형식 전하: 0
복잡도: 824

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Enzalutamide

물리화학적 성질

녹는점: 230 oC · >230oC (dec.)
끓는 점: 572.4 · 572.4±60.0 °C(Predicted)
밀도: 1.55 · 1.55±0.1 g/cm3(Predicted)
저장 조건: Amber Vial, Refrigerator
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨), 메탄올(매우 소량, 가열)
산도 계수 (pKa): 14.86 · 14.86±0.50(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
안정성: 감광성
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