N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide

C16H12F3NO4 — CID 1475729

IUPACN-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C
InChIInChI=1S/C16H12F3NO4/c1-8(21)12-7-13(15(23)24-9(12)2)20-14(22)10-4-3-5-11(6-10)16(17,18)19/h3-7H,1-2H3,(H,20,22)
InChIKeyALIWAIRQAJJXHV-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.42
Rot. Bonds3

About N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide

N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide (PubChem CID 1475729) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide
PubChem CID1475729
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC NameN-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C
InChIInChI=1S/C16H12F3NO4/c1-8(21)12-7-13(15(23)24-9(12)2)20-14(22)10-4-3-5-11(6-10)16(17,18)19/h3-7H,1-2H3,(H,20,22)
InChIKeyALIWAIRQAJJXHV-UHFFFAOYSA-N
XLogP3.42
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide (CID 1475729) is N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide is CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C.
What is the InChIKey of N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is ALIWAIRQAJJXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c1-8(21)12-7-13(15(23)24-9(12)2)20-14(22)10-4-3-5-11(6-10)16(17,18)19/h3-7H,1-2H3,(H,20,22).
What are the key properties of N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide?
N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 339.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 1475729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).