Chloride → 1-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1-(3-(4-fluorophenoxy)propyl)-1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-(3,4-difluorophenyl)pyrrolidine

HRID 2122445Notes

Reaction equation

HRID 2122445 reaction equation
[CH2:62]([N+:63]([CH2:64][CH3:65])([CH2:66][CH3:67])[CH2:68][c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1)[CH3:75].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][c:15]([F:20])[c:16]([F:19])[cH:17][cH:18]3)([CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][CH:26]([NH:29][c:30]4[n:31][c:32]5[c:33]([nH:34]4)[cH:35][cH:36][cH:37][cH:38]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:39][c:40]([O:44][CH3:45])[c:41]1[O:42][CH3:43].[CH3:76][CH2:77][O:78][C:79](=[O:80])[CH3:81].[Cl-:61].[Cl:46][CH2:47][CH2:48][CH2:49][O:50][c:51]1[cH:52][cH:53][c:54]([F:57])[cH:55][cH:56]1.[Cl:82][CH2:83][Cl:84].[Na+:59].[OH-:58].[OH2:60]>>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][c:15]([F:20])[c:16]([F:19])[cH:17][cH:18]3)([CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][CH:26]([NH:29][c:30]4[n:31]([CH2:47][CH2:48][CH2:49][O:50][c:51]5[cH:52][cH:53][c:54]([F:57])[cH:55][cH:56]5)[c:32]5[c:33]([n:34]4)[cH:35][cH:36][cH:37][cH:38]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:39][c:40]([O:44][CH3:45])[c:41]1[O:42][CH3:43]

Participants

10

Reactant 9

HCID 312ChlorideHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 6344DichloromethaneHCID 8857Ethyl AcetateHCID 17208BenzyltriethylammoniumHCID 743911-(3-Chloropropoxy)-4-fluorobenzeneHCID 220092161-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-(3,4-difluorophenyl)pyrrolidine

Product 1

HCID 98536791-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1-(3-(4-fluorophenoxy)propyl)-1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-(3,4-difluorophenyl)pyrrolidine

Sources & evidence

ORD record
ord-ace7dbafa4d24e0a8add1054ec01a474
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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