기본 정보
- CAS
2204442-75-9- 표준 SMILES
C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(-c2ccc(F)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
MUPWKDYRUDTXEG-KNYXRDEQSA-N- 분자식
- C29H25F7N4O3
- 평균 분자량
- 610.5 g/mol
이름 및 식별자
- 우선 이름
- 3-Des-(4-fluorophenyl) 3-(R)-(4'-Fluorobiphen-4-yl) Aprepitant
- IUPAC
- 3-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[4-(4-fluorophenyl)phenyl]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
- 영어명
- 3H-1,2,4-Triazol-3-one, 5-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4'-fluoro[1,1'-biphenyl]-4-yl)-4-morpholinyl]methyl]-1,2-dihydro-, rel-
- 분자식
- C29H25F7N4O3
- 분자량
- 610.52
이름 및 동의어
2204442-75-93-Des-(4-fluorophenyl) 3-(R)-(4'-Fluorobiphen-4-yl) Aprepitant3-(((2R,3R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4'-fluoro-[1,1'-biphenyl]-4-yl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-oneRel-5-(((2R,3R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4'-fluoro-[1,1'-biphenyl]-4-yl)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one(R)-4-Flourophenyl Aprepitant5-(((2R,3R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4'-fluoro-[1,1'-biphenyl]-4-yl)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 5-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4'-fluoro[1,1'-biphenyl]-4-yl)-4-morpholinyl]methyl]-1,2-dihydro-, rel-
데이터베이스 식별자
- CAS
2204442-75-9
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 75.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 958
물리화학적 성질
- 밀도
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.04 · 8.04±0.20(Predicted)
화학 및 산업
응용 분야
용도(R)-4-Flourophenyl Aprepitant is an impurity of Aprepitant (170729-80-3 #CAS), which is a neurokinin-1 antagonist and an antiemetic agent (1). It is used to prevent chemotherapy-induced nausea and vomiting (CINV) in colorectal cancer patients (2) Aprepitant has also been shown to induce apoptotic cell death and G1 arrest through Akt/p53 axis in pre-B acute lymphoblastic leukemia cells (3).
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