4-[(R)-2-{3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-5-[4-(5-trifluoromethyl-furan-2-ylmethyl)-piperazin-1-yl]-3,6-dihydro-2H-pyrimidin-1-yl}-1-(2-hydroxy-phenyl)-ethylamino]-butyric acid methyl ester

HCID 87285547
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기본 정보

표준 SMILES
COC(=O)CCCN[C@@H](Cn1c(=O)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O
InChIKey
VRSKVDRZLPEWHC-NDEPHWFRSA-N
분자식
C36H38F7N5O6
평균 분자량
769.7 g/mol

이름 및 식별자

우선 이름
4-[(R)-2-{3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-5-[4-(5-trifluoromethyl-furan-2-ylmethyl)-piperazin-1-yl]-3,6-dihydro-2H-pyrimidin-1-yl}-1-(2-hydroxy-phenyl)-ethylamino]-butyric acid methyl ester
IUPAC
methyl 4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethyl]amino]butanoate

이름 및 동의어

4-[(R)-2-{3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-5-[4-(5-trifluoromethyl-furan-2-ylmethyl)-piperazin-1-yl]-3,6-dihydro-2H-pyrimidin-1-yl}-1-(2-hydroxy-phenyl)-ethylamino]-butyric acid methyl esterSCHEMBL1740083

데이터베이스 식별자

PubChem CID
87285547

물성

구조 계산 물성

XLogP
5.4
극성 표면적
119 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
16
회전 가능 결합 수
14
무거운 원자 수
54

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