General Information of the Compound
| Compound ID |
CP0476994
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| Compound Name |
5-{3-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-propyl}-5,11-dihydro-10-thia-dibenzo[a,d]cycloheptene-5-carbonitrile
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| Structure |
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| Formula |
C30H29F3N2OS
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| Molecular Weight |
522.636
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| Canonical SMILES |
OC1(CCN(CCCC2(C#N)c3ccccc3CSc3ccccc23)CC1)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C30H29F3N2OS/c31-30(32,33)24-9-5-8-23(19-24)29(36)14-17-35(18-15-29)16-6-13-28(21-34)25-10-2-1-7-22(25)20-37-27-12-4-3-11-26(27)28/h1-5,7-12,19,36H,6,13-18,20H2
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| InChIKey |
NUJJYZALQUTYDX-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