HRID107486

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1049

Pyridine

C5H5N

HCID8857

Ethyl acetate

C4H8O2

HCID9845

Trifluoroacetic anhydride

C4F6O3

HCID31275

1,4-Dioxane

C4H8O2

结构：NC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1

HCID46225425

未命名化合物

PRODUCTS

生成物

结构：N#Cc1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1

HCID68504022

6-{4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl}pyridazine-3-carbonitrile

C17H15F3N4O

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c26cbcc190654a668c61e36e35e7f656
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:51]1[O:52][CH2:53][CH2:54][O:55][CH2:56]1.[CH3:57][CH2:58][O:59][C:60](=[O:61])[CH3:62].[F:1][C:2]([c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][N:9]([c:12]3[cH:13][cH:14][c:15]([C:18](=[O:19])[NH2:20])[n:16][n:17]3)[CH2:10][CH2:11]2)[cH:21][cH:22][cH:23][cH:24]1)([F:25])[F:26].[F:33][C:34]([F:35])([F:36])[C:37]([O:38][C:39](=[O:40])[C:41]([F:42])([F:43])[F:44])=[O:45].[Na+:50].[O-:46][C:47]([OH:48])=[O:49].[cH:27]1[cH:28][cH:29][n:30][cH:31][cH:32]1>>[F:1][C:2]([c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][N:9]([c:12]3[cH:13][cH:14][c:15]([C:18]#[N:20])[n:16][n:17]3)[CH2:10][CH2:11]2)[cH:21][cH:22][cH:23][cH:24]1)([F:25])[F:26]