1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one

C141H124Cl5F15N6O18 — CID 158362547

About 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one

1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one (PubChem CID 158362547) has the molecular formula C141H124Cl5F15N6O18 and a molecular weight of 2652.80 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one
• PubChem CID: 158362547
• Molecular Formula: C141H124Cl5F15N6O18
• Molecular Weight: 2652.80 g/mol
• Exact Mass: 2648.72
• IUPAC Name: 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one
• SMILES: C=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CCC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(CC(=O)C(CC2(C#N)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(CC(=O)C(CC2CCC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C30H29ClF3NO5.C28H22ClF3N2O3.C28H25ClF3NO4.C28H25ClF3NO3.C27H23ClF3NO3/c1-17(36)20-6-2-19(3-7-20)15-26(38)23(14-18-4-9-22(37)10-5-18)25-12-8-21(16-35(25)39)28-27(40-30(33)34)13-11-24(31)29(28)32;1-16(35)18-4-2-17(3-5-18)12-24(36)21(13-28(15-33)10-11-28)23-9-6-19(14-34(23)37)25-20(27(31)32)7-8-22(29)26(25)30;1-16(34)19-7-5-18(6-8-19)14-24(35)21(13-17-3-2-4-17)23-11-9-20(15-33(23)36)26-25(37-28(31)32)12-10-22(29)27(26)30;1-16(34)19-7-5-18(6-8-19)14-25(35)22(13-17-3-2-4-17)24-12-9-20(15-33(24)36)26-21(28(31)32)10-11-23(29)27(26)30;1-15(33)18-6-4-17(5-7-18)13-24(34)21(12-16-2-3-16)23-11-8-19(14-32(23)35)25-20(27(30)31)9-10-22(28)26(25)29/h2-3,6-8,11-13,16,18,22-23,30,36-37H,1,4-5,9-10,14-15H2;2-9,14,21,27H,10-13H2,1H3;5-12,15,17,21,28H,2-4,13-14H2,1H3;5-12,15,17,22,28,34H,1-4,13-14H2;4-11,14,16,21,27,33H,1-3,12-13H2
• InChIKey: GTQLNBSOQYOETM-UHFFFAOYSA-N
• XLogP: 34.20
• TPSA: 377.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2652.80
LogP ≤ 5	34.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• 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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one?

The IUPAC name of 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one (CID 158362547) is 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one.

What is the SMILES notation for 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one?

The canonical SMILES for 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one is C=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CCC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(CC(=O)C(CC2(C#N)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(CC(=O)C(CC2CCC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one?

The InChIKey is GTQLNBSOQYOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3NO5.C28H22ClF3N2O3.C28H25ClF3NO4.C28H25ClF3NO3.C27H23ClF3NO3/c1-17(36)20-6-2-19(3-7-20)15-26(38)23(14-18-4-9-22(37)10-5-18)25-12-8-21(16-35(25)39)28-27(40-30(33)34)13-11-24(31)29(28)32;1-16(35)18-4-2-17(3-5-18)12-24(36)21(13-28(15-33)10-11-28)23-9-6-19(14-34(23)37)25-20(27(31)32)7-8-22(29)26(25)30;1-16(34)19-7-5-18(6-8-19)14-24(35)21(13-17-3-2-4-17)23-11-9-20(15-33(23)36)26-25(37-28(31)32)12-10-22(29)27(26)30;1-16(34)19-7-5-18(6-8-19)14-25(35)22(13-17-3-2-4-17)24-12-9-20(15-33(24)36)26-21(28(31)32)10-11-23(29)27(26)30;1-15(33)18-6-4-17(5-7-18)13-24(34)21(12-16-2-3-16)23-11-8-19(14-32(23)35)25-20(27(30)31)9-10-22(28)26(25)29/h2-3,6-8,11-13,16,18,22-23,30,36-37H,1,4-5,9-10,14-15H2;2-9,14,21,27H,10-13H2,1H3;5-12,15,17,21,28H,2-4,13-14H2,1H3;5-12,15,17,22,28,34H,1-4,13-14H2;4-11,14,16,21,27,33H,1-3,12-13H2.

What are the key properties of 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one?

1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one has a molecular weight of 2652.80 g/mol, XLogP of 34.20, 47 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)-3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutylbutan-2-one;1-[4-(4-acetylphenyl)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxobutyl]cyclopropane-1-carbonitrile;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclobutyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one is sourced from PubChem (CID 158362547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).