General Information of the Compound
| Compound ID |
CP0411580
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| Compound Name |
2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpyridin-3-yl)methylamino]acetonitrile
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| Structure |
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| Formula |
C22H15F6N3
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| Molecular Weight |
435.371
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| Canonical SMILES |
FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(NCc1cnccc1-c1ccccc1)C#N
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| InChI |
InChI=1S/C22H15F6N3/c23-21(24,25)17-8-15(9-18(10-17)22(26,27)28)20(11-29)31-13-16-12-30-7-6-19(16)14-4-2-1-3-5-14/h1-10,12,20,31H,13H2
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| InChIKey |
PCZOLOPHILEIBL-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1