General Information of the Compound
| Compound ID |
CP0037014
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| Compound Name |
(1S)-[2-{4-[3-(2,4-dichlorophenyl)propionyl]-1-piperazinyl}-5-(trifluoromethyl)phenyl]-3-methylbutylamine
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| Structure |
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| Formula |
C25H30Cl2F3N3O
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| Molecular Weight |
516.435
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| Canonical SMILES |
CC(C)C[C@H](N)c1cc(ccc1N1CCN(CC1)C(=O)CCc1ccc(Cl)cc1Cl)C(F)(F)F
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| InChI |
InChI=1S/C25H30Cl2F3N3O/c1-16(2)13-22(31)20-14-18(25(28,29)30)5-7-23(20)32-9-11-33(12-10-32)24(34)8-4-17-3-6-19(26)15-21(17)27/h3,5-7,14-16,22H,4,8-13,31H2,1-2H3/t22-/m0/s1
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| InChIKey |
DCXQILJCXFVJDJ-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