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

C25H27BrFN3O3 — CID 71566495

IUPAC6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide
SMILESC[N+]1(CCNC(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCOCC1.[Br-]
InChIInChI=1S/C25H26FN3O3.BrH/c1-29(15-17-31-18-16-29)14-13-27-25(30)24-4-2-3-23(28-24)19-5-9-21(10-6-19)32-22-11-7-20(26)8-12-22;/h2-12H,13-18H2,1H3;1H
InChIKeyAMIOEBSRIJSLFX-UHFFFAOYSA-N
MW516.41 g/mol
LogP0.89
Rot. Bonds7

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

6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide (PubChem CID 71566495) has the molecular formula C25H27BrFN3O3 and a molecular weight of 516.41 g/mol. Its IUPAC name is 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide.

Molecular Properties

Compound Name6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide
PubChem CID71566495
Molecular FormulaC25H27BrFN3O3
Molecular Weight516.41 g/mol
Exact Mass515.12
IUPAC Name6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide
SMILESC[N+]1(CCNC(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCOCC1.[Br-]
InChIInChI=1S/C25H26FN3O3.BrH/c1-29(15-17-31-18-16-29)14-13-27-25(30)24-4-2-3-23(28-24)19-5-9-21(10-6-19)32-22-11-7-20(26)8-12-22;/h2-12H,13-18H2,1H3;1H
InChIKeyAMIOEBSRIJSLFX-UHFFFAOYSA-N
XLogP0.89
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 50.89
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 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide?
The IUPAC name of 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide (CID 71566495) is 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide.
What is the SMILES notation for 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide?
The canonical SMILES for 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide is C[N+]1(CCNC(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCOCC1.[Br-].
What is the InChIKey of 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide?
The InChIKey is AMIOEBSRIJSLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3.BrH/c1-29(15-17-31-18-16-29)14-13-27-25(30)24-4-2-3-23(28-24)19-5-9-21(10-6-19)32-22-11-7-20(26)8-12-22;/h2-12H,13-18H2,1H3;1H.
What are the key properties of 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide?
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide has a molecular weight of 516.41 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide is sourced from PubChem (CID 71566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).