General Information of the Compound
| Compound ID |
CP0558626
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| Compound Name |
N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide;hydrochloride
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| Structure |
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| Formula |
C22H33ClF2N2O3
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| Molecular Weight |
446.966
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| Canonical SMILES |
Cl.CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCC1CCCCC1
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| InChI |
InChI=1S/C22H32F2N2O3.ClH/c1-14(27)26-21(9-16-7-17(23)10-18(24)8-16)22(28)20-11-19(12-25-20)29-13-15-5-3-2-4-6-15;/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27);1H/t19-,20-,21+,22-;/m1./s1
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| InChIKey |
KLKCUKNYRHNOHV-YGRUNEGGSA-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