1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one

C17H18F3NO4S — CID 118023192

IUPAC1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OCCC(F)(F)F)cn(C)c1=O
InChIInChI=1S/C17H18F3NO4S/c1-11-8-12(10-21(2)16(11)22)14-9-13(26(3,23)24)4-5-15(14)25-7-6-17(18,19)20/h4-5,8-10H,6-7H2,1-3H3
InChIKeyRDPCTGHNKAWSSN-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.10
Rot. Bonds5

About 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one

1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one (PubChem CID 118023192) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one
PubChem CID118023192
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Name1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OCCC(F)(F)F)cn(C)c1=O
InChIInChI=1S/C17H18F3NO4S/c1-11-8-12(10-21(2)16(11)22)14-9-13(26(3,23)24)4-5-15(14)25-7-6-17(18,19)20/h4-5,8-10H,6-7H2,1-3H3
InChIKeyRDPCTGHNKAWSSN-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one?
The IUPAC name of 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one (CID 118023192) is 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one?
The canonical SMILES for 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one is Cc1cc(-c2cc(S(C)(=O)=O)ccc2OCCC(F)(F)F)cn(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one?
The InChIKey is RDPCTGHNKAWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S/c1-11-8-12(10-21(2)16(11)22)14-9-13(26(3,23)24)4-5-15(14)25-7-6-17(18,19)20/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one?
1,3-dimethyl-5-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one has a molecular weight of 389.40 g/mol, XLogP of 3.10, 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-methylsulfonyl-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 118023192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).