General Information of the Compound
| Compound ID |
CP0543377
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| Compound Name |
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]-3-nitrobenzoic acid
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| Formula |
C27H26Cl2N2O6
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| Molecular Weight |
545.419
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| Canonical SMILES |
OC[C@@H](O[C@H]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
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| InChI |
InChI=1S/C27H26Cl2N2O6/c28-21-11-20(12-22(29)14-21)25(16-32)37-24-7-4-10-30(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)31(35)36/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16H2,(H,33,34)/t24-,25+,26-/m0/s1
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| InChIKey |
REDPQDQMPNUDEP-NXCFDTQHSA-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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