General Information of the Compound
| Compound ID |
CP0400200
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| Compound Name |
(4R,5S)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)-2-pyrazin-2-yloctahydro-1H-isoindole
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| Structure |
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| Formula |
C28H26F7N3O
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| Molecular Weight |
553.522
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| Canonical SMILES |
C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc(F)cc1)c1cnccn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C28H26F7N3O/c1-16(19-10-20(27(30,31)32)12-21(11-19)28(33,34)35)39-24-7-4-18-14-38(25-13-36-8-9-37-25)15-23(18)26(24)17-2-5-22(29)6-3-17/h2-3,5-6,8-13,16,18,23-24,26H,4,7,14-15H2,1H3/t16-,18-,23-,24+,26+/m1/s1
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| InChIKey |
LZWZHVNWDDYRHY-KODCPBCOSA-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