General Information of the Compound
| Compound ID |
CP0390779
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| Compound Name |
2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)pyridin-3-yl]methylamino]acetonitrile
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| Structure |
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| Formula |
C22H14F7N3
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| Molecular Weight |
453.361
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| Canonical SMILES |
Fc1ccccc1-c1ccncc1CNC(C#N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C22H14F7N3/c23-19-4-2-1-3-18(19)17-5-6-31-11-14(17)12-32-20(10-30)13-7-15(21(24,25)26)9-16(8-13)22(27,28)29/h1-9,11,20,32H,12H2
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| InChIKey |
JHROTYQIVZBEAV-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