C151H147Cl5F15N5O21 — CID 158079006
1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(2-methylcyclopropyl)butan-2-one;(3R)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one (PubChem CID 158079006) has the molecular formula C151H147Cl5F15N5O21 and a molecular weight of 2830.09 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(2-methylcyclopropyl)butan-2-one;(3R)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one.
| Compound Name | 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(2-methylcyclopropyl)butan-2-one;(3R)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one |
|---|---|
| PubChem CID | 158079006 |
| Molecular Formula | C151H147Cl5F15N5O21 |
| Molecular Weight | 2830.09 g/mol |
| Exact Mass | 2825.88 |
| IUPAC Name | 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(2-methylcyclopropyl)butan-2-one;(3R)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one |
| SMILES | C=C(O)c1ccc(CC(=O)C(CC2CC2C)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CCC(C)(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CCC(C)(O)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)[C@H](CC2CCC(C)(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(CC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1 |
| InChI | InChI=1S/C31H31ClF3NO5.2C31H31ClF3NO4.C30H29ClF3NO4.C28H25ClF3NO4/c1-18(37)21-5-3-19(4-6-21)16-26(38)23(15-20-11-13-31(2,39)14-12-20)25-9-7-22(17-36(25)40)28-27(41-30(34)35)10-8-24(32)29(28)33;2*1-18(37)21-5-3-19(4-6-21)16-27(38)24(15-20-11-13-31(2,39)14-12-20)26-10-7-22(17-36(26)40)28-23(30(34)35)8-9-25(32)29(28)33;1-17(36)20-6-2-19(3-7-20)15-27(38)24(14-18-4-9-22(37)10-5-18)26-13-8-21(16-35(26)39)28-23(30(33)34)11-12-25(31)29(28)32;1-15-11-20(15)13-21(24(35)12-17-3-5-18(6-4-17)16(2)34)23-9-7-19(14-33(23)36)26-25(37-28(31)32)10-8-22(29)27(26)30/h3-10,17,20,23,30,37,39H,1,11-16H2,2H3;2*3-10,17,20,24,30,37,39H,1,11-16H2,2H3;2-3,6-8,11-13,16,18,22,24,30,37H,4-5,9-10,14-15H2,1H3;3-10,14-15,20-21,28,34H,2,11-13H2,1H3/t;20?,24-,31?;;;/m.1.../s1 |
| InChIKey | FMSJOXZUNANJEB-FOKGCSHLSA-N |
| XLogP | 35.69 |
| TPSA | 417.42 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2830.09 |
| LogP ≤ 5 | 35.69 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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