methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate

C16H12F3NO5 — CID 1475732

IUPACmethyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C
InChIInChI=1S/C16H12F3NO5/c1-8-11(14(22)24-2)7-12(15(23)25-8)20-13(21)9-4-3-5-10(6-9)16(17,18)19/h3-7H,1-2H3,(H,20,21)
InChIKeyNPFREZSMBWJACR-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.01
Rot. Bonds3

About methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate

methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate (PubChem CID 1475732) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate
PubChem CID1475732
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Namemethyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C
InChIInChI=1S/C16H12F3NO5/c1-8-11(14(22)24-2)7-12(15(23)25-8)20-13(21)9-4-3-5-10(6-9)16(17,18)19/h3-7H,1-2H3,(H,20,21)
InChIKeyNPFREZSMBWJACR-UHFFFAOYSA-N
XLogP3.01
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate?
The IUPAC name of methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate (CID 1475732) is methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate is COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C.
What is the InChIKey of methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate?
The InChIKey is NPFREZSMBWJACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-8-11(14(22)24-2)7-12(15(23)25-8)20-13(21)9-4-3-5-10(6-9)16(17,18)19/h3-7H,1-2H3,(H,20,21).
What are the key properties of methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate?
methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]pyran-3-carboxylate is sourced from PubChem (CID 1475732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).