4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide

C18H18BrFN2O3 — CID 86681820

IUPAC4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide
SMILESO=C(c1cc(Br)ccn1)N(Cc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C18H18BrFN2O3/c19-14-8-9-21-16(11-14)18(23)22(25-17-3-1-2-10-24-17)12-13-4-6-15(20)7-5-13/h4-9,11,17H,1-3,10,12H2
InChIKeyDDXBJYCJBRZTBL-UHFFFAOYSA-N
MW409.26 g/mol
LogP4.08
Rot. Bonds5

About 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide

4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide (PubChem CID 86681820) has the molecular formula C18H18BrFN2O3 and a molecular weight of 409.26 g/mol. Its IUPAC name is 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide
PubChem CID86681820
Molecular FormulaC18H18BrFN2O3
Molecular Weight409.26 g/mol
Exact Mass408.05
IUPAC Name4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide
SMILESO=C(c1cc(Br)ccn1)N(Cc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C18H18BrFN2O3/c19-14-8-9-21-16(11-14)18(23)22(25-17-3-1-2-10-24-17)12-13-4-6-15(20)7-5-13/h4-9,11,17H,1-3,10,12H2
InChIKeyDDXBJYCJBRZTBL-UHFFFAOYSA-N
XLogP4.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide?
The IUPAC name of 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide (CID 86681820) is 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide is O=C(c1cc(Br)ccn1)N(Cc1ccc(F)cc1)OC1CCCCO1.
What is the InChIKey of 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide?
The InChIKey is DDXBJYCJBRZTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O3/c19-14-8-9-21-16(11-14)18(23)22(25-17-3-1-2-10-24-17)12-13-4-6-15(20)7-5-13/h4-9,11,17H,1-3,10,12H2.
What are the key properties of 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide?
4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide has a molecular weight of 409.26 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-fluorophenyl)methyl]-N-(oxan-2-yloxy)pyridine-2-carboxamide is sourced from PubChem (CID 86681820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).