General Information of the Compound
| Compound ID |
CP0405951
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| Compound Name |
2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorophenyl)-6-((2-hydroxyethyl)(propyl)amino)pyridin-3-yl)-N,2-dimethylpropanamide
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| Structure |
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| Formula |
C29H30ClF6N3O2
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| Molecular Weight |
602.019
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| Canonical SMILES |
CCCN(CCO)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccccc1Cl
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| InChI |
InChI=1S/C29H30ClF6N3O2/c1-5-10-39(11-12-40)25-16-22(21-8-6-7-9-23(21)30)24(17-37-25)38(4)26(41)27(2,3)18-13-19(28(31,32)33)15-20(14-18)29(34,35)36/h6-9,13-17,40H,5,10-12H2,1-4H3
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| InChIKey |
VPPFVSVLCATXPY-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: PT01199, Neuromedin-K receptor
Protein ID: PT01410, Substance-P receptor