General Information of the Compound
| Compound ID |
CP0453511
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| Compound Name |
(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
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| Structure |
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| Formula |
C21H20F6N4O
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| Molecular Weight |
458.406
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| Canonical SMILES |
CN(Cc1nnc[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
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| InChI |
InChI=1S/C21H20F6N4O/c1-31(10-19-28-13-29-30-19)18(15-5-3-2-4-6-15)12-32-11-14-7-16(20(22,23)24)9-17(8-14)21(25,26)27/h2-9,13,18H,10-12H2,1H3,(H,28,29,30)/t18-/m1/s1
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| InChIKey |
XXLWKVFZMJRQTD-GOSISDBHSA-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