5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one

C17H15F3N2O5S — CID 118022626

IUPAC5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)c2ocnc2c1=O
InChIInChI=1S/C17H15F3N2O5S/c1-22-6-12(15-14(16(22)23)21-9-27-15)11-5-10(7-28(2,24)25)3-4-13(11)26-8-17(18,19)20/h3-6,9H,7-8H2,1-2H3
InChIKeyGNGDNASWLMJGPW-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.68
Rot. Bonds5

About 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one

5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one (PubChem CID 118022626) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one
PubChem CID118022626
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)c2ocnc2c1=O
InChIInChI=1S/C17H15F3N2O5S/c1-22-6-12(15-14(16(22)23)21-9-27-15)11-5-10(7-28(2,24)25)3-4-13(11)26-8-17(18,19)20/h3-6,9H,7-8H2,1-2H3
InChIKeyGNGDNASWLMJGPW-UHFFFAOYSA-N
XLogP2.68
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one?
The IUPAC name of 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one (CID 118022626) is 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one is Cn1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)c2ocnc2c1=O.
What is the InChIKey of 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one?
The InChIKey is GNGDNASWLMJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-22-6-12(15-14(16(22)23)21-9-27-15)11-5-10(7-28(2,24)25)3-4-13(11)26-8-17(18,19)20/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one?
5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one has a molecular weight of 416.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118022626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).