General Information of the Compound
| Compound ID |
CP0577614
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| Compound Name |
[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[6-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-3-yl]methanone
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| Structure |
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| Formula |
C28H24F6N6O2
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| Molecular Weight |
590.528
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| Canonical SMILES |
FC(F)(F)COc1ccc(CN2CCN(CC2)C(=O)c2ccc(nc2)-c2cn(nn2)-c2ccc(cc2)C(F)(F)F)cc1
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| InChI |
InChI=1S/C28H24F6N6O2/c29-27(30,31)18-42-23-8-1-19(2-9-23)16-38-11-13-39(14-12-38)26(41)20-3-10-24(35-15-20)25-17-40(37-36-25)22-6-4-21(5-7-22)28(32,33)34/h1-10,15,17H,11-14,16,18H2
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| InChIKey |
XEEWPIBGYQJBRA-UHFFFAOYSA-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