butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate

C19H21FN2O4 — CID 126676042

IUPACbutyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)NC)c(=O)n(Cc2cccc(F)c2)c1
InChIInChI=1S/C19H21FN2O4/c1-3-4-8-26-19(25)14-10-16(17(23)21-2)18(24)22(12-14)11-13-6-5-7-15(20)9-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,21,23)
InChIKeyTUBAWVXKYLGZJR-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.35
Rot. Bonds7

About butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate

butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate (PubChem CID 126676042) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate
PubChem CID126676042
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Namebutyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)NC)c(=O)n(Cc2cccc(F)c2)c1
InChIInChI=1S/C19H21FN2O4/c1-3-4-8-26-19(25)14-10-16(17(23)21-2)18(24)22(12-14)11-13-6-5-7-15(20)9-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,21,23)
InChIKeyTUBAWVXKYLGZJR-UHFFFAOYSA-N
XLogP2.35
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[1-[(3-fluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]benzoate
CID 7597581
5-N-cyclopropyl-1-[(3-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126648895
5-N-[(2S)-2-ethoxycyclopropyl]-1-[(3-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126676868
5-N-[(1S,2S)-2-ethoxycyclopropyl]-1-[(3-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126675277
1-[(3-fluorophenyl)methyl]-5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-2-oxopyridine-3-carboxamide
CID 160864005
3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 145267575
butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 126675242
5-N-ethyl-3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 129022652
5-N-cyclopropyl-3-N-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3,5-dicarboxamide
CID 126676097
4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738345
N-methyl-5-[2-[(1R,2S)-2-methylcyclopropyl]acetyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 160757758
butyl 4-[[1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carbonyl]amino]benzoate
CID 8671148

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate (CID 126676042) is butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate is CCCCOC(=O)c1cc(C(=O)NC)c(=O)n(Cc2cccc(F)c2)c1.
What is the InChIKey of butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
The InChIKey is TUBAWVXKYLGZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-3-4-8-26-19(25)14-10-16(17(23)21-2)18(24)22(12-14)11-13-6-5-7-15(20)9-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,21,23).
What are the key properties of butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(3-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 126676042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).