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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one

C152H147Cl5F17N5O22 — CID 158197319

IUPAC1-(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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one
SMILESC=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(CC2CCC(F)(F)CC2)c2ccc(-c3c(OC(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.CC(=O)c1ccc(CC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C31H31ClF3NO5.C31H31ClF3NO4.C30H27ClF5NO4.C30H29ClF3NO5.C30H29ClF3NO4/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;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(38)20-4-2-18(3-5-20)15-25(39)22(14-19-10-12-30(35,36)13-11-19)24-8-6-21(16-37(24)40)27-26(41-29(33)34)9-7-23(31)28(27)32;1-17(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;1-17(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/h3-10,17,20,23,30,37,39H,1,11-16H2,2H3;3-10,17,20,24,30,37,39H,1,11-16H2,2H3;2-9,16,19,22,29,38H,1,10-15H2;2-3,6-8,11-13,16,18,22-23,30,36-37H,1,4-5,9-10,14-15H2;2-3,6-8,11-13,16,18,22,24,30,37H,4-5,9-10,14-15H2,1H3
InChIKeyGAMNRPMPXDINQU-UHFFFAOYSA-N
MW2896.09 g/mol
LogP36.13
Rot. Bonds48

About 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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one

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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one (PubChem CID 158197319) has the molecular formula C152H147Cl5F17N5O22 and a molecular weight of 2896.09 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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one.

Molecular Properties

Compound Name1-(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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one
PubChem CID158197319
Molecular FormulaC152H147Cl5F17N5O22
Molecular Weight2896.09 g/mol
Exact Mass2891.87
IUPAC Name1-(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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one
SMILESC=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(CC2CCC(F)(F)CC2)c2ccc(-c3c(OC(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.CC(=O)c1ccc(CC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C31H31ClF3NO5.C31H31ClF3NO4.C30H27ClF5NO4.C30H29ClF3NO5.C30H29ClF3NO4/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;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(38)20-4-2-18(3-5-20)15-25(39)22(14-19-10-12-30(35,36)13-11-19)24-8-6-21(16-37(24)40)27-26(41-29(33)34)9-7-23(31)28(27)32;1-17(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;1-17(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/h3-10,17,20,23,30,37,39H,1,11-16H2,2H3;3-10,17,20,24,30,37,39H,1,11-16H2,2H3;2-9,16,19,22,29,38H,1,10-15H2;2-3,6-8,11-13,16,18,22-23,30,36-37H,1,4-5,9-10,14-15H2;2-3,6-8,11-13,16,18,22,24,30,37H,4-5,9-10,14-15H2,1H3
InChIKeyGAMNRPMPXDINQU-UHFFFAOYSA-N
XLogP36.13
TPSA426.65 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms201
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002896.09
LogP ≤ 536.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one with MolForge

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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-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)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-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one (CID 158197319) 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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)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-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)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-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one is 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(CC2CCC(F)(F)CC2)c2ccc(-c3c(OC(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.CC(=O)c1ccc(CC(=O)C(CC2CCC(O)CC2)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-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one?
The InChIKey is GAMNRPMPXDINQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3NO5.C31H31ClF3NO4.C30H27ClF5NO4.C30H29ClF3NO5.C30H29ClF3NO4/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;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(38)20-4-2-18(3-5-20)15-25(39)22(14-19-10-12-30(35,36)13-11-19)24-8-6-21(16-37(24)40)27-26(41-29(33)34)9-7-23(31)28(27)32;1-17(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;1-17(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/h3-10,17,20,23,30,37,39H,1,11-16H2,2H3;3-10,17,20,24,30,37,39H,1,11-16H2,2H3;2-9,16,19,22,29,38H,1,10-15H2;2-3,6-8,11-13,16,18,22-23,30,36-37H,1,4-5,9-10,14-15H2;2-3,6-8,11-13,16,18,22,24,30,37H,4-5,9-10,14-15H2,1H3.
What are the key properties of 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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one?
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]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one has a molecular weight of 2896.09 g/mol, XLogP of 36.13, 48 rotatable bonds, 8 hydrogen bond donors, and 22 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-(4-hydroxycyclohexyl)butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;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-(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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(4-hydroxy-4-methylcyclohexyl)butan-2-one is sourced from PubChem (CID 158197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).