5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one

C20H22F3NO5S — CID 118022892

IUPAC5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cc(OCC(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C20H22F3NO5S/c1-3-30(26,27)15-6-7-17(28-11-13-4-5-13)16(9-15)14-8-18(19(25)24(2)10-14)29-12-20(21,22)23/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyMNLHBTOERCGEDL-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.58
Rot. Bonds8

About 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one

5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one (PubChem CID 118022892) has the molecular formula C20H22F3NO5S and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one
PubChem CID118022892
Molecular FormulaC20H22F3NO5S
Molecular Weight445.46 g/mol
Exact Mass445.12
IUPAC Name5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cc(OCC(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C20H22F3NO5S/c1-3-30(26,27)15-6-7-17(28-11-13-4-5-13)16(9-15)14-8-18(19(25)24(2)10-14)29-12-20(21,22)23/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyMNLHBTOERCGEDL-UHFFFAOYSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one 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 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one (CID 118022892) is 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one is CCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cc(OCC(F)(F)F)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
The InChIKey is MNLHBTOERCGEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5S/c1-3-30(26,27)15-6-7-17(28-11-13-4-5-13)16(9-15)14-8-18(19(25)24(2)10-14)29-12-20(21,22)23/h6-10,13H,3-5,11-12H2,1-2H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one?
5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one has a molecular weight of 445.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one is sourced from PubChem (CID 118022892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).