N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide

C20H21F3N2O3 — CID 139269076

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(C(F)(F)F)c1)OC(C)(C)C2
InChIInChI=1S/C20H21F3N2O3/c1-10-5-11(2)25-18(27)14(10)9-24-17(26)12-6-13-8-19(3,4)28-16(13)15(7-12)20(21,22)23/h5-7,14H,8-9H2,1-4H3,(H,24,26)
InChIKeyQUCCREISRGGSIM-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.71
Rot. Bonds3

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide (PubChem CID 139269076) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide
PubChem CID139269076
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(C(F)(F)F)c1)OC(C)(C)C2
InChIInChI=1S/C20H21F3N2O3/c1-10-5-11(2)25-18(27)14(10)9-24-17(26)12-6-13-8-19(3,4)28-16(13)15(7-12)20(21,22)23/h5-7,14H,8-9H2,1-4H3,(H,24,26)
InChIKeyQUCCREISRGGSIM-UHFFFAOYSA-N
XLogP3.71
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide (CID 139269076) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(C(F)(F)F)c1)OC(C)(C)C2.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide?
The InChIKey is QUCCREISRGGSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-10-5-11(2)25-18(27)14(10)9-24-17(26)12-6-13-8-19(3,4)28-16(13)15(7-12)20(21,22)23/h5-7,14H,8-9H2,1-4H3,(H,24,26).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide has a molecular weight of 394.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(trifluoromethyl)-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).