N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide

C20H18FN2O2+ — CID 59000731

IUPACN-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(-c2cc[n+](O)cc2)cc1)NCc1cccc(F)c1
InChIInChI=1S/C20H17FN2O2/c21-19-3-1-2-16(12-19)14-22-20(24)13-15-4-6-17(7-5-15)18-8-10-23(25)11-9-18/h1-12H,13-14H2,(H-,22,24,25)/p+1
InChIKeyZTNVJEVLLJVYKY-UHFFFAOYSA-O
MW337.37 g/mol
LogP2.88
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide

N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide (PubChem CID 59000731) has the molecular formula C20H18FN2O2+ and a molecular weight of 337.37 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide
PubChem CID59000731
Molecular FormulaC20H18FN2O2+
Molecular Weight337.37 g/mol
Exact Mass337.13
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(-c2cc[n+](O)cc2)cc1)NCc1cccc(F)c1
InChIInChI=1S/C20H17FN2O2/c21-19-3-1-2-16(12-19)14-22-20(24)13-15-4-6-17(7-5-15)18-8-10-23(25)11-9-18/h1-12H,13-14H2,(H-,22,24,25)/p+1
InChIKeyZTNVJEVLLJVYKY-UHFFFAOYSA-O
XLogP2.88
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide (CID 59000731) is N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide is O=C(Cc1ccc(-c2cc[n+](O)cc2)cc1)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide?
The InChIKey is ZTNVJEVLLJVYKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17FN2O2/c21-19-3-1-2-16(12-19)14-22-20(24)13-15-4-6-17(7-5-15)18-8-10-23(25)11-9-18/h1-12H,13-14H2,(H-,22,24,25)/p+1.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide?
N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide has a molecular weight of 337.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)phenyl]acetamide is sourced from PubChem (CID 59000731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).