5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one

C18H22F3NO4S — CID 123811664

IUPAC5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one
SMILESCCS(O)(O)Cc1ccc(OCC(F)(F)F)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C18H22F3NO4S/c1-4-27(24,25)10-13-5-6-16(26-11-18(19,20)21)15(8-13)14-7-12(2)17(23)22(3)9-14/h5-9,24-25H,4,10-11H2,1-3H3
InChIKeyHIQGWPUTQUUYNF-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.57
Rot. Bonds6

About 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one

5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 123811664) has the molecular formula C18H22F3NO4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one
PubChem CID123811664
Molecular FormulaC18H22F3NO4S
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Name5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one
SMILESCCS(O)(O)Cc1ccc(OCC(F)(F)F)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C18H22F3NO4S/c1-4-27(24,25)10-13-5-6-16(26-11-18(19,20)21)15(8-13)14-7-12(2)17(23)22(3)9-14/h5-9,24-25H,4,10-11H2,1-3H3
InChIKeyHIQGWPUTQUUYNF-UHFFFAOYSA-N
XLogP4.57
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one (CID 123811664) is 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one is CCS(O)(O)Cc1ccc(OCC(F)(F)F)c(-c2cc(C)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is HIQGWPUTQUUYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4S/c1-4-27(24,25)10-13-5-6-16(26-11-18(19,20)21)15(8-13)14-7-12(2)17(23)22(3)9-14/h5-9,24-25H,4,10-11H2,1-3H3.
What are the key properties of 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one?
5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 405.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[ethyl(dihydroxy)-λ4-sulfanyl]methyl]-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 123811664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).