General Information of the Compound
| Compound ID |
CP0526238
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| Compound Name |
1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-({[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)-1-methylpiperidin-1-ium iodide
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| Structure |
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| Formula |
C24H32F4IN3O
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| Molecular Weight |
581.436
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| Canonical SMILES |
[I-].CC1(C)[C@@H]2C[C@H]1C(C[N+]1(C)CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)=CC2
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| InChI |
InChI=1S/C24H31F4N3O.HI/c1-23(2)16-5-4-15(21(23)12-16)14-31(3)8-6-19(7-9-31)29-22(32)30-20-11-17(24(26,27)28)10-18(25)13-20;/h4,10-11,13,16,19,21H,5-9,12,14H2,1-3H3,(H-,29,30,32);1H/t16-,19?,21-,31?;/m0./s1
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| InChIKey |
NPCIIMZHUFBAON-SBRDXJMASA-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