Methyl 2-((1r,4r)-4-(4-(5-((6-(trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetate

HCID 24938267

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 956136-97-3
標準SMILES: COC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIKey: RCYGBTZMDNSHGT-UHFFFAOYSA-N
分子式: C26H26F3N3O2
平均分子量: 469.5 g/mol
単同位体質量: 469.19771157

名称と識別子

優先名称: Methyl 2-((1r,4r)-4-(4-(5-((6-(trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetate
IUPAC: methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate

名称と別名

956136-97-3RefChem:813025808-237-9Methyl 2-((1r,4r)-4-(4-(5-((6-(trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetate(4-{4-[5-(6-Trifluoromethyl-pyridin-3-ylamino)-pyridin-2-yl]-phenyl}-cyclohexyl)-acetic acid methyl estermethyl 2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetateSCHEMBL180703

データベース識別子

CAS: 956136-97-3
PubChem CID: 24938267
EC Number: 808-237-9

物性

構造計算による物性

XLogP: 6
極性表面積: 64.1 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 7
重原子数: 34
形式電荷: 0
複雑度: 646

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P203, P260, P273, P280, P318, P319, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.