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

C17H18F3NO4S — CID 118022324

IUPAC1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)cn(C)c1=O
InChIInChI=1S/C17H18F3NO4S/c1-11-6-13(8-21(2)16(11)22)14-7-12(9-26(3,23)24)4-5-15(14)25-10-17(18,19)20/h4-8H,9-10H2,1-3H3
InChIKeyBSWVPYBKQCWSFB-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.85
Rot. Bonds5

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

1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one (PubChem CID 118022324) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one
PubChem CID118022324
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Name1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)cn(C)c1=O
InChIInChI=1S/C17H18F3NO4S/c1-11-6-13(8-21(2)16(11)22)14-7-12(9-26(3,23)24)4-5-15(14)25-10-17(18,19)20/h4-8H,9-10H2,1-3H3
InChIKeyBSWVPYBKQCWSFB-UHFFFAOYSA-N
XLogP2.85
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
The IUPAC name of 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one (CID 118022324) is 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one is Cc1cc(-c2cc(CS(C)(=O)=O)ccc2OCC(F)(F)F)cn(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
The InChIKey is BSWVPYBKQCWSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S/c1-11-6-13(8-21(2)16(11)22)14-7-12(9-26(3,23)24)4-5-15(14)25-10-17(18,19)20/h4-8H,9-10H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one?
1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one has a molecular weight of 389.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[5-(methylsulfonylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 118022324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).