N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide

C22H19F3N2O3 — CID 171903937

IUPACN-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCOc1ccc(C(NC(=O)C2C=CC(C(F)(F)F)=NC2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19F3N2O3/c1-13-3-5-14(6-4-13)19(15-7-9-16(30-2)10-8-15)27-21(29)17-11-12-18(22(23,24)25)26-20(17)28/h3-12,17,19H,1-2H3,(H,27,29)
InChIKeyBVGUQCAIEOVICN-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.93
Rot. Bonds5

About N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 171903937) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID171903937
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC NameN-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCOc1ccc(C(NC(=O)C2C=CC(C(F)(F)F)=NC2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19F3N2O3/c1-13-3-5-14(6-4-13)19(15-7-9-16(30-2)10-8-15)27-21(29)17-11-12-18(22(23,24)25)26-20(17)28/h3-12,17,19H,1-2H3,(H,27,29)
InChIKeyBVGUQCAIEOVICN-UHFFFAOYSA-N
XLogP3.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 171903937) is N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide is COc1ccc(C(NC(=O)C2C=CC(C(F)(F)F)=NC2=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is BVGUQCAIEOVICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-13-3-5-14(6-4-13)19(15-7-9-16(30-2)10-8-15)27-21(29)17-11-12-18(22(23,24)25)26-20(17)28/h3-12,17,19H,1-2H3,(H,27,29).
What are the key properties of N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 171903937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).