기본 정보
- 표준 SMILES
C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C- InChIKey
BYPNAYSWCCERGN-UHFFFAOYSA-N- 분자식
- C23H24F3N3O
- 평균 분자량
- 415.5 g/mol
이름 및 식별자
- 우선 이름
- 3-ethynyl-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
- IUPAC
- 3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
이름 및 동의어
3-ethynyl-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide957147-18-1CHEMBL4094827Ponatinib Rc 53-Ethynyl-4-methyl-N-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenyl]-benzamide3-ethynyl-4-methyl-N-{4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenyl}-benzamidePonatinib Impurity N72SCHEMBL4103102SCHEMBL29856181BDBM50242172NSC805851NSC-805851
이름 더 보기
DB-212156H668553-ethynyl-4-methyl-N-[4-((4-methylpiperazin-1-yl)methyl)-3-trifluoromethylphenyl]benzamide3-ethynyl-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl) phenyl)benzamide
데이터베이스 식별자
- PubChem CID
- 57737398
- ChEMBL
CHEMBL4094827
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 35.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 635
관련 반응
8건
화합물 노트
불러오는 중…