C211H217F4N15O20S+2 — CID 158843135
1-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-4-(3-methylphenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]butan-2-one;2-[6-(4-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide;2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-methylphenyl)methyl]-2-[6-(4-methylsulfonylphenyl)-3-pyridinyl]acetamide;N-[(3-methylphenyl)methyl]-2-(4-pyridin-4-ylphenyl)acetamide (PubChem CID 158843135) has the molecular formula C211H217F4N15O20S+2 and a molecular weight of 3391.20 g/mol. Its IUPAC name is 1-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-4-(3-methylphenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]butan-2-one;2-[6-(4-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide;2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-methylphenyl)methyl]-2-[6-(4-methylsulfonylphenyl)-3-pyridinyl]acetamide;N-[(3-methylphenyl)methyl]-2-(4-pyridin-4-ylphenyl)acetamide.
| Compound Name | 1-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-4-(3-methylphenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]butan-2-one;2-[6-(4-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide;2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-methylphenyl)methyl]-2-[6-(4-methylsulfonylphenyl)-3-pyridinyl]acetamide;N-[(3-methylphenyl)methyl]-2-(4-pyridin-4-ylphenyl)acetamide |
|---|---|
| PubChem CID | 158843135 |
| Molecular Formula | C211H217F4N15O20S+2 |
| Molecular Weight | 3391.20 g/mol |
| Exact Mass | 3388.61 |
| IUPAC Name | 1-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-4-(3-methylphenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one;1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]butan-2-one;2-[6-(4-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide;2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-methylphenyl)methyl]-2-[6-(4-methylsulfonylphenyl)-3-pyridinyl]acetamide;N-[(3-methylphenyl)methyl]-2-(4-pyridin-4-ylphenyl)acetamide |
| SMILES | CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2)cc1.CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCN4CCCCC4)c3)nc2)cc1.CCOc1ccc(-c2ccc(CC(=O)CCc3cccc(C)c3)c[n+]2O)cc1.CCOc1ccc(-c2ccc(CC(=O)CCc3cccc(F)c3)nc2)cc1.CCOc1ccc(-c2ccc(CC(=O)NCc3cccc(C)c3)cn2)cc1.Cc1cccc(CNC(=O)Cc2ccc(-c3cc[n+](O)cc3)cc2)c1.Cc1cccc(CNC(=O)Cc2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)c1.Cc1cccc(CNC(=O)Cc2ccc(-c3ccncc3)cc2)c1.O=C(Cc1ccc(-c2ccccc2)cn1)NCc1cccc(F)c1 |
| InChI | InChI=1S/C30H35FN2O3.C27H30FNO3.C24H26NO3.C23H22FNO2.C23H24N2O2.C22H22N2O3S.C21H20N2O2.C21H20N2O.C20H17FN2O/c1-2-35-29-12-8-24(9-13-29)25-7-10-27(32-22-25)21-28(34)11-6-23-18-26(31)20-30(19-23)36-17-16-33-14-4-3-5-15-33;1-4-31-26-11-7-21(8-12-26)22-6-9-24(29-17-22)16-25(30)10-5-20-13-23(28)15-27(14-20)32-18-19(2)3;1-3-28-23-12-9-21(10-13-23)24-14-8-20(17-25(24)27)16-22(26)11-7-19-6-4-5-18(2)15-19;1-2-27-23-12-8-18(9-13-23)19-7-10-21(25-16-19)15-22(26)11-6-17-4-3-5-20(24)14-17;1-3-27-21-10-8-20(9-11-21)22-12-7-19(15-24-22)14-23(26)25-16-18-6-4-5-17(2)13-18;1-16-4-3-5-17(12-16)15-24-22(25)13-18-6-11-21(23-14-18)19-7-9-20(10-8-19)28(2,26)27;1-16-3-2-4-18(13-16)15-22-21(24)14-17-5-7-19(8-6-17)20-9-11-23(25)12-10-20;1-16-3-2-4-18(13-16)15-23-21(24)14-17-5-7-19(8-6-17)20-9-11-22-12-10-20;21-18-8-4-5-15(11-18)13-23-20(24)12-19-10-9-17(14-22-19)16-6-2-1-3-7-16/h7-10,12-13,18-20,22H,2-6,11,14-17,21H2,1H3;6-9,11-15,17,19H,4-5,10,16,18H2,1-3H3;4-6,8-10,12-15,17,27H,3,7,11,16H2,1-2H3;3-5,7-10,12-14,16H,2,6,11,15H2,1H3;4-13,15H,3,14,16H2,1-2H3,(H,25,26);3-12,14H,13,15H2,1-2H3,(H,24,25);2-13H,14-15H2,1H3,(H-,22,24,25);2-13H,14-15H2,1H3,(H,23,24);1-11,14H,12-13H2,(H,23,24)/q;;+1;;;;;;/p+1 |
| InChIKey | KCQFSCBPVPQNPZ-UHFFFAOYSA-O |
| XLogP | 39.66 |
| TPSA | 454.22 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 251 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3391.20 |
| LogP ≤ 5 | 39.66 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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