General Information of the Compound
| Compound ID |
CP0864416
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| Compound Name |
(E)-isopropyl 3-(3-(1-((Z)-3-isopropoxy-3-oxoprop-1-en-1-yl)-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenoxy)acrylate
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| Structure |
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| Formula |
C21H22F3N3O5
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| Molecular Weight |
453.417
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| Canonical SMILES |
CC(C)OC(=O)/C=C\n1cnc(-c2cc(O/C=C/C(=O)OC(C)C)cc(C(F)(F)F)c2)n1
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| InChI |
InChI=1S/C21H22F3N3O5/c1-13(2)31-18(28)5-7-27-12-25-20(26-27)15-9-16(21(22,23)24)11-17(10-15)30-8-6-19(29)32-14(3)4/h5-14H,1-4H3/b7-5-,8-6+
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| InChIKey |
WJBGEGUKFZRCNV-CGXWXWIYSA-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