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

C28H25F4N3O — CID 101225141

IUPACN-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(C(F)F)c(C(F)F)c2)cn1
InChIInChI=1S/C28H25F4N3O/c1-34(18-20-5-3-2-4-6-20)26-10-8-22(17-33-26)24(15-19-11-13-35(36)14-12-19)21-7-9-23(27(29)30)25(16-21)28(31)32/h2-14,16-17,24,27-28H,15,18H2,1H3
InChIKeyHYNSIDKMETWRBL-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.60
Rot. Bonds9

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

N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine (PubChem CID 101225141) has the molecular formula C28H25F4N3O and a molecular weight of 495.52 g/mol. Its IUPAC name is N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine
PubChem CID101225141
Molecular FormulaC28H25F4N3O
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC NameN-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(C(F)F)c(C(F)F)c2)cn1
InChIInChI=1S/C28H25F4N3O/c1-34(18-20-5-3-2-4-6-20)26-10-8-22(17-33-26)24(15-19-11-13-35(36)14-12-19)21-7-9-23(27(29)30)25(16-21)28(31)32/h2-14,16-17,24,27-28H,15,18H2,1H3
InChIKeyHYNSIDKMETWRBL-UHFFFAOYSA-N
XLogP6.60
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
The IUPAC name of N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine (CID 101225141) is N-benzyl-5-[1-[3,4-bis(difluoromethyl)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(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
The canonical SMILES for N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine is CN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(C(F)F)c(C(F)F)c2)cn1.
What is the InChIKey of N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
The InChIKey is HYNSIDKMETWRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O/c1-34(18-20-5-3-2-4-6-20)26-10-8-22(17-33-26)24(15-19-11-13-35(36)14-12-19)21-7-9-23(27(29)30)25(16-21)28(31)32/h2-14,16-17,24,27-28H,15,18H2,1H3.
What are the key properties of N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine?
N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine has a molecular weight of 495.52 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-[3,4-bis(difluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 101225141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).