General Information of the Compound
| Compound ID |
CP0528541
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| Compound Name |
(1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
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| Structure |
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| Formula |
C22H30F3N3O3S
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| Molecular Weight |
473.561
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| Canonical SMILES |
C[C@H]1CN([C@H](C)CN1c1ccc(cn1)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
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| InChI |
InChI=1S/C22H30F3N3O3S/c1-14-12-28(15(2)11-27(14)19-6-5-17(10-26-19)22(23,24)25)32(30,31)13-21-8-7-16(9-18(21)29)20(21,3)4/h5-6,10,14-16H,7-9,11-13H2,1-4H3/t14-,15+,16+,21+/m0/s1
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| InChIKey |
KACSTWQIBSIPEF-YJPQMCDFSA-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