General Information of the Compound
| Compound ID |
CP0459501
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| Compound Name |
1-[[(1'S,4'R)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methylsulfonyl]-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
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| Structure |
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| Formula |
C22H30F3N3O4S
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| Molecular Weight |
489.56
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| Canonical SMILES |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C1(C2)OCCO1
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| InChI |
InChI=1S/C22H30F3N3O4S/c1-19(2)16-5-6-20(19,21(13-16)31-11-12-32-21)15-33(29,30)28-9-7-27(8-10-28)18-4-3-17(14-26-18)22(23,24)25/h3-4,14,16H,5-13,15H2,1-2H3/t16-,20+/m1/s1
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| InChIKey |
PDYTZVLHJHZVEC-UZLBHIALSA-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