N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide

C15H12F3N3O4 — CID 90979085

IUPACN-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCOc1ccc(N(C(=O)c2cccnc2)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12F3N3O4/c1-2-25-11-5-6-12(13(8-11)21(23)24)20(15(16,17)18)14(22)10-4-3-7-19-9-10/h3-9H,2H2,1H3
InChIKeyCAGIPSWLJXRCQE-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.56
Rot. Bonds5

About N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide

N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 90979085) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID90979085
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCOc1ccc(N(C(=O)c2cccnc2)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12F3N3O4/c1-2-25-11-5-6-12(13(8-11)21(23)24)20(15(16,17)18)14(22)10-4-3-7-19-9-10/h3-9H,2H2,1H3
InChIKeyCAGIPSWLJXRCQE-UHFFFAOYSA-N
XLogP3.56
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide (CID 90979085) is N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide is CCOc1ccc(N(C(=O)c2cccnc2)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is CAGIPSWLJXRCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-2-25-11-5-6-12(13(8-11)21(23)24)20(15(16,17)18)14(22)10-4-3-7-19-9-10/h3-9H,2H2,1H3.
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide?
N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 355.27 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 90979085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).