General Information of the Compound
| Compound ID |
CP0422556
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| Compound Name |
N-[(5-bromo-1,3-benzodioxol-4-yl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
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| Structure |
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| Formula |
C20H20BrF3N2O3
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| Molecular Weight |
473.289
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| Canonical SMILES |
CN1CC[C@@H](C1)Oc1cc(NCc2c3OCOc3ccc2Br)ccc1C(F)(F)F
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| InChI |
InChI=1S/C20H20BrF3N2O3/c1-26-7-6-13(10-26)29-18-8-12(2-3-15(18)20(22,23)24)25-9-14-16(21)4-5-17-19(14)28-11-27-17/h2-5,8,13,25H,6-7,9-11H2,1H3/t13-/m0/s1
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| InChIKey |
YKDBINLLBWAQAG-ZDUSSCGKSA-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