General Information of the Compound
| Compound ID |
CP0113725
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| Compound Name |
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methanone
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| Structure |
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| Formula |
C28H33F3N6O2
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| Molecular Weight |
542.606
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| Canonical SMILES |
O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ncn(CC(F)(F)F)n3)CC2)N1)c1ccccc1
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| InChI |
InChI=1S/C28H33F3N6O2/c29-28(30,31)18-37-19-32-25(34-37)17-35-12-14-36(15-13-35)27(39)22-8-6-20(7-9-22)16-23-10-11-24(33-23)26(38)21-4-2-1-3-5-21/h1-9,19,23-24,26,33,38H,10-18H2/t23-,24+,26+/m0/s1
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| InChIKey |
XHKFAGUYZWCZRZ-BFLUCZKCSA-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