General Information of the Compound
| Compound ID |
CP0193718
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| Compound Name |
1-[6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonitrile
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| Structure |
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| Formula |
C26H30F4N4O
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| Molecular Weight |
490.545
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| Canonical SMILES |
CN1CCC(COCc2cc(cc(n2)N2CCC(CC2)C#N)C(F)(F)F)(CC1)c1ccc(F)cc1
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| InChI |
InChI=1S/C26H30F4N4O/c1-33-12-8-25(9-13-33,20-2-4-22(27)5-3-20)18-35-17-23-14-21(26(28,29)30)15-24(32-23)34-10-6-19(16-31)7-11-34/h2-5,14-15,19H,6-13,17-18H2,1H3
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| InChIKey |
SPLKTVKAAPXPPZ-UHFFFAOYSA-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
Protein ID: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT01410, Substance-P receptor