1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one

C16H20F2N2O4S — CID 66800830

IUPAC1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(OC2CNCCC2N2CCCC2=O)cc1F
InChIInChI=1S/C16H20F2N2O4S/c1-25(22,23)15-8-10(17)13(7-11(15)18)24-14-9-19-5-4-12(14)20-6-2-3-16(20)21/h7-8,12,14,19H,2-6,9H2,1H3
InChIKeyYUYHUKIAUGXWMZ-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.10
Rot. Bonds4

About 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one

1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 66800830) has the molecular formula C16H20F2N2O4S and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
PubChem CID66800830
Molecular FormulaC16H20F2N2O4S
Molecular Weight374.41 g/mol
Exact Mass374.11
IUPAC Name1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(OC2CNCCC2N2CCCC2=O)cc1F
InChIInChI=1S/C16H20F2N2O4S/c1-25(22,23)15-8-10(17)13(7-11(15)18)24-14-9-19-5-4-12(14)20-6-2-3-16(20)21/h7-8,12,14,19H,2-6,9H2,1H3
InChIKeyYUYHUKIAUGXWMZ-UHFFFAOYSA-N
XLogP1.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one (CID 66800830) is 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)c1cc(F)c(OC2CNCCC2N2CCCC2=O)cc1F.
What is the InChIKey of 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is YUYHUKIAUGXWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4S/c1-25(22,23)15-8-10(17)13(7-11(15)18)24-14-9-19-5-4-12(14)20-6-2-3-16(20)21/h7-8,12,14,19H,2-6,9H2,1H3.
What are the key properties of 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 374.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 66800830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).