General Information of the Compound
| Compound ID |
CP0381321
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| Compound Name |
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide
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| Structure |
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| Formula |
C30H30F7N3O2
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| Molecular Weight |
597.575
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| Canonical SMILES |
CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC[C@H]1CO
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| InChI |
InChI=1S/C30H30F7N3O2/c1-17-10-21(31)7-8-23(17)24-14-26(40-9-5-6-22(40)16-41)38-15-25(24)39(4)27(42)28(2,3)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h7-8,10-15,22,41H,5-6,9,16H2,1-4H3/t22-/m0/s1
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| InChIKey |
YUERFHADRHAZBK-QFIPXVFZSA-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