General Information of the Compound
| Compound ID |
CP0495194
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| Compound Name |
2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
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| Structure |
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| Formula |
C26H31F3N4O3S
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| Molecular Weight |
536.62
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| Canonical SMILES |
CCCS(=O)(=O)N1CCC(=CC1)c1ccc2OC(Cc2c1)C1CCN(CC1)c1ncc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C26H31F3N4O3S/c1-2-13-37(34,35)33-11-7-18(8-12-33)20-3-4-23-21(14-20)15-24(36-23)19-5-9-32(10-6-19)25-30-16-22(17-31-25)26(27,28)29/h3-4,7,14,16-17,19,24H,2,5-6,8-13,15H2,1H3
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| InChIKey |
OJQMXDUETVOTAM-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