General Information of the Compound
| Compound ID |
CP0372279
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| Compound Name |
3-[(4R,5S)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2H-isoindol-2-yl]cyclohex-2-en-1-one
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| Structure |
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| Formula |
C30H30F7NO2
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| Molecular Weight |
569.561
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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)C1=CC(=O)CCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C30H30F7NO2/c1-17(20-11-21(29(32,33)34)13-22(12-20)30(35,36)37)40-27-10-7-19-15-38(24-3-2-4-25(39)14-24)16-26(19)28(27)18-5-8-23(31)9-6-18/h5-6,8-9,11-14,17,19,26-28H,2-4,7,10,15-16H2,1H3/t17-,19-,26-,27+,28+/m1/s1
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| InChIKey |
KKMJMRIMFVWKOG-ZVQSSFJBSA-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