General Information of the Compound
| Compound ID |
CP0436775
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| Compound Name |
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
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| Structure |
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| Formula |
C21H21ClF3N3O3
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| Molecular Weight |
455.864
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| Canonical SMILES |
COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
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| InChI |
InChI=1S/C21H21ClF3N3O3/c1-31-18-10-17(27-20(30)21(23,24)25)16(22)9-15(18)19(29)26-14-7-8-28(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1
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| InChIKey |
DIEABLOXDOWYQT-AWEZNQCLSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00957, D(2) dopamine receptor
Protein ID: PT01366, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor