2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide

C27H31FN3O2+ — CID 71566103

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H30FN3O2/c1-20-18-22(27(32)29-14-17-31(2)15-4-3-5-16-31)19-26(30-20)21-6-10-24(11-7-21)33-25-12-8-23(28)9-13-25/h6-13,18-19H,3-5,14-17H2,1-2H3/p+1
InChIKeyFKMRWRIPRXOUKQ-UHFFFAOYSA-O
MW448.56 g/mol
LogP5.35
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide (PubChem CID 71566103) has the molecular formula C27H31FN3O2+ and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
PubChem CID71566103
Molecular FormulaC27H31FN3O2+
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H30FN3O2/c1-20-18-22(27(32)29-14-17-31(2)15-4-3-5-16-31)19-26(30-20)21-6-10-24(11-7-21)33-25-12-8-23(28)9-13-25/h6-13,18-19H,3-5,14-17H2,1-2H3/p+1
InChIKeyFKMRWRIPRXOUKQ-UHFFFAOYSA-O
XLogP5.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide (CID 71566103) is 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide is Cc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The InChIKey is FKMRWRIPRXOUKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30FN3O2/c1-20-18-22(27(32)29-14-17-31(2)15-4-3-5-16-31)19-26(30-20)21-6-10-24(11-7-21)33-25-12-8-23(28)9-13-25/h6-13,18-19H,3-5,14-17H2,1-2H3/p+1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide has a molecular weight of 448.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 71566103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).