benzoic acid (S)-1-{1-[4,6-dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl ester

HCID 66901643

기본 정보

표준 SMILES
Cc1nc(-c2cccc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1
InChIKey
GWBRKMURGQIKEN-SANMLTNESA-N
분자식
C31H33F3N4O3
평균 분자량
566.6 g/mol

이름 및 식별자

우선 이름
benzoic acid (S)-1-{1-[4,6-dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl ester
IUPAC
[(2S)-1-[1-[4,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate

이름 및 동의어

benzoic acid (S)-1-{1-[4,6-dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl esterSCHEMBL1085512

데이터베이스 식별자

PubChem CID
66901643

물성

구조 계산 물성

XLogP
5.7
극성 표면적
75.6 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
9
회전 가능 결합 수
7
무거운 원자 수
41

관련 반응

1건

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benzoic acid (S)-1-{1-[4,6-dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl ester (HCID 66901643)|Huagongshe