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Acetate → 5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]pyridine-2-carboxylic acid (3-phenylpropyl)amide

HRID 135981
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HRID 135981 반응식
[C:104]([O-:105])(=[O:106])[CH3:107].[C:108]([O-:109])(=[O:110])[CH3:111].[C:1](=[O:2])([O-:3])[O-:4].[CH3:97][c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1.[Cs+:5].[Cs+:6].[N:79]1([C:85](=[O:86])[c:87]2[c:88]([C:93]([F:94])([F:95])[F:96])[cH:89][cH:90][cH:91][cH:92]2)[CH2:80][CH2:81][NH:82][CH2:83][CH2:84]1.[Pd+2:112].[c:53]1([CH2:59][CH2:60][CH2:61][NH:62][C:63](=[O:64])[c:65]2[cH:66][cH:67][c:68]([O:71][S:72]([C:73]([F:74])([F:75])[F:76])(=[O:77])=[O:78])[cH:69][n:70]2)[cH:54][cH:55][cH:56][cH:57][cH:58]1.[cH:7]1[cH:8][cH:9][c:10]([P:11]([c:12]2[cH:13][cH:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[c:21]2-[c:22]2[c:23]3[c:24]([cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30][c:31]2[P:32]([c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[c:39]2[cH:40][cH:41][cH:42][cH:43][cH:44]2)[c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[cH:51][cH:52]1>>[c:53]1([CH2:59][CH2:60][CH2:61][NH:62][C:63](=[O:64])[c:65]2[cH:66][cH:67][c:68]([N:82]3[CH2:81][CH2:80][N:79]([C:85](=[O:86])[c:87]4[c:88]([C:93]([F:94])([F:95])[F:96])[cH:89][cH:90][cH:91][cH:92]4)[CH2:84][CH2:83]3)[cH:69][n:70]2)[cH:54][cH:55][cH:56][cH:57][cH:58]1
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 175Acetate2회HCID 1140TolueneHCID 19660Carbonate IonHCID 104967Cesium cation2회HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 167337841-[2-(Trifluoromethyl)benzoyl]piperazine
HCID 86609725Trifluoromethanesulfonic acid 6-(3-phenylpropylcarbamoyl)pyridin-3-yl ester

생성물 1

HCID 113524475-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]pyridine-2-carboxylic acid (3-phenylpropyl)amide

출처 및 근거

ORD 기록
ord-a24c5983f66344d4b4f84b77f56d9f51
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI
10.1039/C8SC04228D

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