C140H117Cl5F23N5O16 — CID 158134077
1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-[2-(difluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-difluorocyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3-fluorocyclobutyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-hydroxy-3-methylcyclobutyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one (PubChem CID 158134077) has the molecular formula C140H117Cl5F23N5O16 and a molecular weight of 2739.71 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-[2-(difluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-difluorocyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3-fluorocyclobutyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-hydroxy-3-methylcyclobutyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one.
| Compound Name | 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-[2-(difluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-difluorocyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3-fluorocyclobutyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-hydroxy-3-methylcyclobutyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one |
|---|---|
| PubChem CID | 158134077 |
| Molecular Formula | C140H117Cl5F23N5O16 |
| Molecular Weight | 2739.71 g/mol |
| Exact Mass | 2735.66 |
| IUPAC Name | 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-[2-(difluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-difluorocyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3-fluorocyclobutyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-hydroxy-3-methylcyclobutyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one |
| SMILES | C=C(O)c1ccc(CC(=O)C(CC2CC(C)(O)C2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CC(F)C2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CC2(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(CC(=O)C(CC2CC2C(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1 |
| InChI | InChI=1S/C29H27ClF3NO4.C28H22ClF6NO3.C28H23ClF5NO3.C28H24ClF4NO3.C27H21ClF5NO3/c1-16(35)19-5-3-17(4-6-19)12-25(36)22(11-18-13-29(2,37)14-18)24-10-7-20(15-34(24)38)26-21(28(32)33)8-9-23(30)27(26)31;1-14(37)16-4-2-15(3-5-16)10-24(38)20(11-18-12-21(18)28(33,34)35)23-9-6-17(13-36(23)39)25-19(27(31)32)7-8-22(29)26(25)30;1-14(36)16-4-2-15(3-5-16)10-24(37)21(12-18-11-20(18)28(33)34)23-9-6-17(13-35(23)38)25-19(27(31)32)7-8-22(29)26(25)30;1-15(35)18-4-2-16(3-5-18)13-25(36)22(12-17-10-20(30)11-17)24-9-6-19(14-34(24)37)26-21(28(32)33)7-8-23(29)27(26)31;1-14(35)16-4-2-15(3-5-16)10-23(36)20(11-18-12-27(18,32)33)22-9-6-17(13-34(22)37)24-19(26(30)31)7-8-21(28)25(24)29/h3-10,15,18,22,28,35,37H,1,11-14H2,2H3;2-9,13,18,20-21,27,37H,1,10-12H2;2-9,13,18,20-21,27-28H,10-12H2,1H3;2-9,14,17,20,22,28,35H,1,10-13H2;2-9,13,18,20,26,35H,1,10-12H2 |
| InChIKey | FTDBJCCQHYHQBK-UHFFFAOYSA-N |
| XLogP | 35.99 |
| TPSA | 338.27 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 189 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2739.71 |
| LogP ≤ 5 | 35.99 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
| 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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