3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one

C16H15F4NO4S — CID 146546295

IUPAC3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)Cc1ccc(OCC(F)(F)F)c(-c2c[nH]c(=O)c(CF)c2)c1
InChIInChI=1S/C16H15F4NO4S/c1-26(23,24)8-10-2-3-14(25-9-16(18,19)20)13(4-10)12-5-11(6-17)15(22)21-7-12/h2-5,7H,6,8-9H2,1H3,(H,21,22)
InChIKeyGSTJJEZAVJCPOG-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.00
Rot. Bonds6

About 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one

3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one (PubChem CID 146546295) has the molecular formula C16H15F4NO4S and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one
PubChem CID146546295
Molecular FormulaC16H15F4NO4S
Molecular Weight393.36 g/mol
Exact Mass393.07
IUPAC Name3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)Cc1ccc(OCC(F)(F)F)c(-c2c[nH]c(=O)c(CF)c2)c1
InChIInChI=1S/C16H15F4NO4S/c1-26(23,24)8-10-2-3-14(25-9-16(18,19)20)13(4-10)12-5-11(6-17)15(22)21-7-12/h2-5,7H,6,8-9H2,1H3,(H,21,22)
InChIKeyGSTJJEZAVJCPOG-UHFFFAOYSA-N
XLogP3.00
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-7-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 118022626
1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 167629822
5-(methylsulfonylmethyl)-1,3-dihydrobenzimidazol-2-one
CID 22745310
2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one
CID 134311454
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 118024919
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43382810
3-amino-N,N-dimethyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43162703
4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one
CID 122633990
[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 28561734
4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 162184314
2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene
CID 139341597
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one (CID 146546295) is 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one is CS(=O)(=O)Cc1ccc(OCC(F)(F)F)c(-c2c[nH]c(=O)c(CF)c2)c1.
What is the InChIKey of 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one?
The InChIKey is GSTJJEZAVJCPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO4S/c1-26(23,24)8-10-2-3-14(25-9-16(18,19)20)13(4-10)12-5-11(6-17)15(22)21-7-12/h2-5,7H,6,8-9H2,1H3,(H,21,22).
What are the key properties of 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one?
3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one has a molecular weight of 393.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 146546295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).