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

C140H117Cl5F23N5O16 — CID 158134077

IUPAC1-(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
SMILESC=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
InChIInChI=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
InChIKeyFTDBJCCQHYHQBK-UHFFFAOYSA-N
MW2739.71 g/mol
LogP35.99
Rot. Bonds46

About 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

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.

Molecular Properties

Compound Name1-(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 CID158134077
Molecular FormulaC140H117Cl5F23N5O16
Molecular Weight2739.71 g/mol
Exact Mass2735.66
IUPAC Name1-(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
SMILESC=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
InChIInChI=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
InChIKeyFTDBJCCQHYHQBK-UHFFFAOYSA-N
XLogP35.99
TPSA338.27 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002739.71
LogP ≤ 535.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158134077) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is FTDBJCCQHYHQBK-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 2739.71 g/mol, XLogP of 35.99, 46 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158134077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).