2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide

C26H29FN3O3+ — CID 71566321

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H28FN3O3/c1-19-17-21(26(31)28-11-12-30(2)13-15-32-16-14-30)18-25(29-19)20-3-7-23(8-4-20)33-24-9-5-22(27)6-10-24/h3-10,17-18H,11-16H2,1-2H3/p+1
InChIKeyNDKHVTWNAWEXKU-UHFFFAOYSA-O
MW450.53 g/mol
LogP4.20
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide (PubChem CID 71566321) has the molecular formula C26H29FN3O3+ and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide
PubChem CID71566321
Molecular FormulaC26H29FN3O3+
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H28FN3O3/c1-19-17-21(26(31)28-11-12-30(2)13-15-32-16-14-30)18-25(29-19)20-3-7-23(8-4-20)33-24-9-5-22(27)6-10-24/h3-10,17-18H,11-16H2,1-2H3/p+1
InChIKeyNDKHVTWNAWEXKU-UHFFFAOYSA-O
XLogP4.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide (CID 71566321) is 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide is Cc1cc(C(=O)NCC[N+]2(C)CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide?
The InChIKey is NDKHVTWNAWEXKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28FN3O3/c1-19-17-21(26(31)28-11-12-30(2)13-15-32-16-14-30)18-25(29-19)20-3-7-23(8-4-20)33-24-9-5-22(27)6-10-24/h3-10,17-18H,11-16H2,1-2H3/p+1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 71566321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).