N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C21H16F3N3O5 — CID 18582679

IUPACN-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N3O5/c1-32-18-10-16(27(30)31)6-7-17(18)25-20(29)14-5-8-19(28)26(12-14)11-13-3-2-4-15(9-13)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,29)
InChIKeyIOAMZTSGDVFPNJ-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.08
Rot. Bonds6

About N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 18582679) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID18582679
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC NameN-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N3O5/c1-32-18-10-16(27(30)31)6-7-17(18)25-20(29)14-5-8-19(28)26(12-14)11-13-3-2-4-15(9-13)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,29)
InChIKeyIOAMZTSGDVFPNJ-UHFFFAOYSA-N
XLogP4.08
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 18582679) is N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is IOAMZTSGDVFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c1-32-18-10-16(27(30)31)6-7-17(18)25-20(29)14-5-8-19(28)26(12-14)11-13-3-2-4-15(9-13)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,29).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 18582679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).