Water → Tert-butyl 2-[[3-[4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-4-(trifluoromethoxy)phenyl]carbamoyl]azetidine-1-carboxylate

HRID 163893Notes

Reaction equation

HRID 163893 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([C:12]([NH:13][c:14]2[cH:15][c:16](-[c:25]3[cH:26][cH:27][c:28]([C:31](=[O:32])[OH:33])[cH:29][cH:30]3)[c:17]([O:20][C:21]([F:22])([F:23])[F:24])[cH:18][cH:19]2)=[O:34])[CH2:10][CH2:11]1.[CH3:35][S:36](=[O:37])(=[O:38])[N:39]1[CH2:40][CH2:41][N:42]([CH2:45][c:46]2[cH:47][cH:48][c:49]([NH2:52])[cH:50][cH:51]2)[CH2:43][CH2:44]1.[CH3:77][N:78]1[CH2:79][CH2:80][O:81][CH2:82][CH2:83]1.[O:84]=[CH:85][N:86]([CH3:87])[CH3:88].[OH2:89].[P-:53]([F:54])([F:55])([F:56])([F:57])([F:58])[F:59].[n:60]1([O:61][C:62]([N:63]([CH3:64])[CH3:65])=[N+:66]([CH3:67])[CH3:68])[c:69]2[cH:70][cH:71][cH:72][cH:73][c:74]2[n:75][n:76]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([C:12]([NH:13][c:14]2[cH:15][c:16](-[c:25]3[cH:26][cH:27][c:28]([C:31](=[O:33])[NH:52][c:49]4[cH:48][cH:47][c:46]([CH2:45][N:42]5[CH2:41][CH2:40][N:39]([S:36]([CH3:35])(=[O:37])=[O:38])[CH2:44][CH2:43]5)[cH:51][cH:50]4)[cH:29][cH:30]3)[c:17]([O:20][C:21]([F:22])([F:23])[F:24])[cH:18][cH:19]2)=[O:34])[CH2:10][CH2:11]1

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 79724-MethylmorpholineHCID 9886HexafluorophosphateHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 113692314-(4-Methanesulfonyl-piperazin-1-ylmethyl)-phenylamineHCID 673742144-[5-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]-2-(trifluoromethoxy)phenyl]benzoic acid

Product 1

HCID 67372404Tert-butyl 2-[[3-[4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-4-(trifluoromethoxy)phenyl]carbamoyl]azetidine-1-carboxylate

Sources & evidence

ORD record
ord-590b27feb9d045c18edaf9e1621e04ab
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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