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

C28H25F4N3O3 — CID 21251090

IUPACN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C28H25F4N3O3/c1-34(18-20-5-3-2-4-6-20)26-10-8-22(17-33-26)23(15-19-11-13-35(36)14-12-19)21-7-9-24(37-27(29)30)25(16-21)38-28(31)32/h2-14,16-17,23,27-28H,15,18H2,1H3
InChIKeyPYMWHQDWPKXMFS-UHFFFAOYSA-N
MW527.52 g/mol
LogP5.93
Rot. Bonds11

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

N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine (PubChem CID 21251090) has the molecular formula C28H25F4N3O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine
PubChem CID21251090
Molecular FormulaC28H25F4N3O3
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C28H25F4N3O3/c1-34(18-20-5-3-2-4-6-20)26-10-8-22(17-33-26)23(15-19-11-13-35(36)14-12-19)21-7-9-24(37-27(29)30)25(16-21)38-28(31)32/h2-14,16-17,23,27-28H,15,18H2,1H3
InChIKeyPYMWHQDWPKXMFS-UHFFFAOYSA-N
XLogP5.93
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.93
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 N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
The IUPAC name of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine (CID 21251090) is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine.
What is the SMILES notation for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
The canonical SMILES for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine is CN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.
What is the InChIKey of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
The InChIKey is PYMWHQDWPKXMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O3/c1-34(18-20-5-3-2-4-6-20)26-10-8-22(17-33-26)23(15-19-11-13-35(36)14-12-19)21-7-9-24(37-27(29)30)25(16-21)38-28(31)32/h2-14,16-17,23,27-28H,15,18H2,1H3.
What are the key properties of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine has a molecular weight of 527.52 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 21251090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).