1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide

C19H12F3N3O4 — CID 7599274

IUPAC1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C19H12F3N3O4/c20-14-6-7-15(17(22)16(14)21)23-18(26)13-5-2-8-24(19(13)27)10-11-3-1-4-12(9-11)25(28)29/h1-9H,10H2,(H,23,26)
InChIKeyJLHNCYJZOQCZHQ-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.47
Rot. Bonds5

About 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide

1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide (PubChem CID 7599274) has the molecular formula C19H12F3N3O4 and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
PubChem CID7599274
Molecular FormulaC19H12F3N3O4
Molecular Weight403.32 g/mol
Exact Mass403.08
IUPAC Name1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C19H12F3N3O4/c20-14-6-7-15(17(22)16(14)21)23-18(26)13-5-2-8-24(19(13)27)10-11-3-1-4-12(9-11)25(28)29/h1-9H,10H2,(H,23,26)
InChIKeyJLHNCYJZOQCZHQ-UHFFFAOYSA-N
XLogP3.47
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide (CID 7599274) is 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide is O=C(Nc1ccc(F)c(F)c1F)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
The InChIKey is JLHNCYJZOQCZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O4/c20-14-6-7-15(17(22)16(14)21)23-18(26)13-5-2-8-24(19(13)27)10-11-3-1-4-12(9-11)25(28)29/h1-9H,10H2,(H,23,26).
What are the key properties of 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide has a molecular weight of 403.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-2-oxo-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 7599274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).