Anacetrapib metabolite M1

HCID 11527411

基本情報

CAS
875550-05-3
標準SMILES
CC(C)c1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(O)cc1F
InChIKey
XYMCQCXEGYUQJU-SXBQZSJRSA-N
分子式
C29H23F10NO3
平均分子量
623.5 g/mol

名称と識別子

優先名称
Anacetrapib metabolite M1
IUPAC
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-hydroxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

名称と別名

Anacetrapib metabolite M1UNII-K9V5F9ZV6HK9V5F9ZV6H875550-05-3(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-3-((4'-fluoro-2'-hydroxy-5'-(1-methylethyl)-4-(trifluoromethyl)(1,1'-biphenyl)-2-yl)methyl)-4-methyl-2-oxazolidinone(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-3-((4'-fluoro-2'-hydroxy-5'-isopropyl-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyl-1,3-oxazolidin-2-one2-Oxazolidinone, 5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-2'-hydroxy-5'-(1-methylethyl)-4-(trifluoromethyl)(1,1'-biphenyl)-2-yl)methyl)-4-methyl-, (4S,5R)-(4s,5r)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-hydroxy-5'-isopropyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-oneSCHEMBL531419(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-hydroxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyl-1,3-oxazolidin- 2-one(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-hydroxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyl-1,3-oxazolidin-2-one

データベース識別子

CAS
875550-05-3
PubChem CID
11527411
UNII
K9V5F9ZV6H
Nikkaji
J3.565.351A

物性

構造計算による物性

XLogP
8.5
極性表面積
49.8 Ų
水素結合供与体数
1
水素結合受容体数
13
回転可能結合数
5
重原子数
43

関連反応

4 件

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