methyl {(2S,3R)-1-[(1S)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pent-2-yn-1-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}acetate

HCID 59201268

基本情報

標準SMILES
COC(=O)C[C@H]1CCCN([C@H](C#CC(C)(C)C)CCC(F)(F)F)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey
UDHFPVYJTOKABE-SYYKKAFVSA-N
分子式
C25H31F6NO2
平均分子量
491.5 g/mol

名称と識別子

優先名称
methyl {(2S,3R)-1-[(1S)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pent-2-yn-1-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}acetate
IUPAC
methyl 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate

名称と別名

methyl {(2S,3R)-1-[(1S)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pent-2-yn-1-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}acetateSCHEMBL8228432

データベース識別子

PubChem CID
59201268

物性

構造計算による物性

XLogP
7
極性表面積
29.5 Ų
水素結合供与体数
0
水素結合受容体数
9
回転可能結合数
8
重原子数
34

関連反応

1 件

化合物ノート

読み込み中…

methyl {(2S,3R)-1-[(1S)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pent-2-yn-1-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}acetate (HCID 59201268)|化工社