General Information of the Compound
| Compound ID |
CP0495597
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| Compound Name |
(1S,4R)-1-[[3-ethyl-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 |
CCC1CN(CCN1c1ccc(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/c1-4-17-13-27(9-10-28(17)19-6-5-16(12-26-19)22(23,24)25)32(30,31)14-21-8-7-15(11-18(21)29)20(21,2)3/h5-6,12,15,17H,4,7-11,13-14H2,1-3H3/t15-,17?,21-/m1/s1
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| InChIKey |
OYEKFMKCUXUUCU-IKZMBGHXSA-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