General Information of the Compound
| Compound ID |
CP0463410
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| Compound Name |
2-(1-Benzyl-piperidin-4-ylamino)-1-{4-[2-(3,5-bis-trifluoromethyl-phenyl)-acetyl]-2-phenyl-piperazin-1-yl}-ethanone
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| Structure |
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| Formula |
C34H36F6N4O2
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| Molecular Weight |
646.676
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| Canonical SMILES |
FC(F)(F)c1cc(CC(=O)N2CCN(C(C2)c2ccccc2)C(=O)CNC2CCN(Cc3ccccc3)CC2)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C34H36F6N4O2/c35-33(36,37)27-17-25(18-28(20-27)34(38,39)40)19-31(45)43-15-16-44(30(23-43)26-9-5-2-6-10-26)32(46)21-41-29-11-13-42(14-12-29)22-24-7-3-1-4-8-24/h1-10,17-18,20,29-30,41H,11-16,19,21-23H2
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| InChIKey |
IORNNFZUEYOWBO-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: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor