General Information of the Compound
| Compound ID |
CP0166536
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| Compound Name |
1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C23H25F4N3O4S
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| Molecular Weight |
515.529
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| Canonical SMILES |
C[C@@H]1CN(CCN1S(=O)(=O)c1cccc(c1)N1CCC(C1)C(O)=O)c1ccc(F)cc1C(F)(F)F
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| InChI |
InChI=1S/C23H25F4N3O4S/c1-15-13-29(21-6-5-17(24)11-20(21)23(25,26)27)9-10-30(15)35(33,34)19-4-2-3-18(12-19)28-8-7-16(14-28)22(31)32/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,31,32)/t15-,16?/m1/s1
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| InChIKey |
JBRZAADBTXLKHT-AAFJCEBUSA-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