General Information of the Compound
| Compound ID |
CP0479888
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| Compound Name |
5-{(2R,3S)-2-[(S)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-phenyl-morpholin-4-ylmethyl}-2,4-dihydro-[1,2,4]triazol-3-one
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| Structure |
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| Formula |
C23H22F6N4O3
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| Molecular Weight |
516.442
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| Canonical SMILES |
C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19-,20+/m0/s1
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| InChIKey |
YOBMIXIISZAQGF-QTJFZDIUSA-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