General Information of the Compound
| Compound ID |
CP0659012
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| Compound Name |
R/S-(2S,3S)-N-((6-methoxy-3-(trifluoromethyl)-1,3-dihydroisobenzofuran-5-yl)methyl)-2-phenylpiperidin-3-amine
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| Structure |
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| Formula |
C22H25F3N2O2
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| Molecular Weight |
406.448
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| Canonical SMILES |
COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)OC2
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| InChI |
InChI=1S/C22H25F3N2O2/c1-28-19-11-16-13-29-21(22(23,24)25)17(16)10-15(19)12-27-18-8-5-9-26-20(18)14-6-3-2-4-7-14/h2-4,6-7,10-11,18,20-21,26-27H,5,8-9,12-13H2,1H3/t18-,20-,21?/m0/s1
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| InChIKey |
GGQQGJOPMGVPKN-WZENJKSDSA-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