General Information of the Compound
| Compound ID |
CP0298670
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| Compound Name |
4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-trifluoromethyl-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C29H35F3N2O5
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| Molecular Weight |
548.602
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| Canonical SMILES |
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)C(F)(F)F)C(O)=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C29H35F3N2O5/c1-3-5-13-33(14-6-4-2)25(35)17-34-16-22(20-9-12-23-24(15-20)39-18-38-23)26(28(36)37)27(34)19-7-10-21(11-8-19)29(30,31)32/h7-12,15,22,26-27H,3-6,13-14,16-18H2,1-2H3,(H,36,37)/t22-,26-,27+/m1/s1
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| InChIKey |
PPJNKTSDNBTUGH-XCRWMPKNSA-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