(S)-4-(2,5-dioxo-1-(3-(trifluoromethyl)phenyl)-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]-pyrimidin-4-yl)-3-(methylsulfonyl)benzonitrile
기본 정보
- 표준 SMILES
CS(=O)(=O)c1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2- InChIKey
PIQAOEDOJPUANY-HXUWFJFHSA-N- 분자식
- C22H16F3N3O4S
- 평균 분자량
- 475.4 g/mol
이름 및 식별자
- 우선 이름
- (S)-4-(2,5-dioxo-1-(3-(trifluoromethyl)phenyl)-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]-pyrimidin-4-yl)-3-(methylsulfonyl)benzonitrile
- IUPAC
- 4-[(4S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
이름 및 동의어
(S)-4-(2,5-dioxo-1-(3-(trifluoromethyl)phenyl)-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]-pyrimidin-4-yl)-3-(methylsulfonyl)benzonitrileCHEMBL4112385SCHEMBL15912930BDBM211757US9290459, 10AUS9290459, 47.21(S)-4-(2,5-dioxo-1-(3-(trifluoromethyl)phenyl)-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-4-yl)-3-(methylsulfonyl)benzonitrile
데이터베이스 식별자
- PubChem CID
- 77844826
- ChEMBL
CHEMBL4112385
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 1,020
관련 반응
4건
화합물 노트
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