5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine

C28H24ClF4N3O3 — CID 21251067

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccc(Cl)cc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C28H24ClF4N3O3/c1-35(17-19-2-6-22(29)7-3-19)26-9-5-21(16-34-26)23(14-18-10-12-36(37)13-11-18)20-4-8-24(38-27(30)31)25(15-20)39-28(32)33/h2-13,15-16,23,27-28H,14,17H2,1H3
InChIKeyQXNOXNUNRWKMKY-UHFFFAOYSA-N
MW561.96 g/mol
LogP6.58
Rot. Bonds11

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine (PubChem CID 21251067) has the molecular formula C28H24ClF4N3O3 and a molecular weight of 561.96 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine
PubChem CID21251067
Molecular FormulaC28H24ClF4N3O3
Molecular Weight561.96 g/mol
Exact Mass561.14
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccc(Cl)cc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C28H24ClF4N3O3/c1-35(17-19-2-6-22(29)7-3-19)26-9-5-21(16-34-26)23(14-18-10-12-36(37)13-11-18)20-4-8-24(38-27(30)31)25(15-20)39-28(32)33/h2-13,15-16,23,27-28H,14,17H2,1H3
InChIKeyQXNOXNUNRWKMKY-UHFFFAOYSA-N
XLogP6.58
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine (CID 21251067) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine is CN(Cc1ccc(Cl)cc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine?
The InChIKey is QXNOXNUNRWKMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3O3/c1-35(17-19-2-6-22(29)7-3-19)26-9-5-21(16-34-26)23(14-18-10-12-36(37)13-11-18)20-4-8-24(38-27(30)31)25(15-20)39-28(32)33/h2-13,15-16,23,27-28H,14,17H2,1H3.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine has a molecular weight of 561.96 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 21251067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).