1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one

C18H19F3N2O4S — CID 99991423

IUPAC1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one
SMILESCc1cc(O[C@H]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)cc(=O)n1C
InChIInChI=1S/C18H19F3N2O4S/c1-12-9-14(10-17(24)22(12)2)27-13-7-8-23(11-13)28(25,26)16-6-4-3-5-15(16)18(19,20)21/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyPAAJPIAEGGXXHI-ZDUSSCGKSA-N
MW416.42 g/mol
LogP2.55
Rot. Bonds4

About 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one

1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one (PubChem CID 99991423) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one.

Molecular Properties

Compound Name1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one
PubChem CID99991423
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one
SMILESCc1cc(O[C@H]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)cc(=O)n1C
InChIInChI=1S/C18H19F3N2O4S/c1-12-9-14(10-17(24)22(12)2)27-13-7-8-23(11-13)28(25,26)16-6-4-3-5-15(16)18(19,20)21/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyPAAJPIAEGGXXHI-ZDUSSCGKSA-N
XLogP2.55
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one
CID 86265638
1,6-dimethyl-4-[1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]oxypyridin-2-one
CID 86265637
4-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121182608
4-[1-(4-fluoro-2-methylphenyl)sulfonylazetidin-3-yl]oxy-1,6-dimethylpyridin-2-one
CID 86265559
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156421
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
4-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 86265671
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
CID 154843466
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 135116728

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one?
The IUPAC name of 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one (CID 99991423) is 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one.
What is the SMILES notation for 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one?
The canonical SMILES for 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one is Cc1cc(O[C@H]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)cc(=O)n1C.
What is the InChIKey of 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one?
The InChIKey is PAAJPIAEGGXXHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-12-9-14(10-17(24)22(12)2)27-13-7-8-23(11-13)28(25,26)16-6-4-3-5-15(16)18(19,20)21/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one?
1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one has a molecular weight of 416.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one is sourced from PubChem (CID 99991423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).