General Information of the Compound
| Compound ID |
CP0561571
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| Compound Name |
4-[(1S)-1-[[1-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
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| Structure |
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| Formula |
C21H18F4N4O3
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| Molecular Weight |
450.392
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| Canonical SMILES |
C[C@H](NC(=O)c1nnn(CCc2ccc(F)cc2)c1C(F)(F)F)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C21H18F4N4O3/c1-12(14-4-6-15(7-5-14)20(31)32)26-19(30)17-18(21(23,24)25)29(28-27-17)11-10-13-2-8-16(22)9-3-13/h2-9,12H,10-11H2,1H3,(H,26,30)(H,31,32)/t12-/m0/s1
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| InChIKey |
JFQUAOHBVVLETH-LBPRGKRZSA-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