3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one

C16H20F2N2O4S — CID 66800829

IUPAC3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(OC2CCN(C3CCNCC3)C2=O)cc1F
InChIInChI=1S/C16H20F2N2O4S/c1-25(22,23)15-9-11(17)14(8-12(15)18)24-13-4-7-20(16(13)21)10-2-5-19-6-3-10/h8-10,13,19H,2-7H2,1H3
InChIKeyPNDLNQRHFIWHRV-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.10
Rot. Bonds4

About 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one

3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one (PubChem CID 66800829) has the molecular formula C16H20F2N2O4S and a molecular weight of 374.41 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
PubChem CID66800829
Molecular FormulaC16H20F2N2O4S
Molecular Weight374.41 g/mol
Exact Mass374.11
IUPAC Name3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(OC2CCN(C3CCNCC3)C2=O)cc1F
InChIInChI=1S/C16H20F2N2O4S/c1-25(22,23)15-9-11(17)14(8-12(15)18)24-13-4-7-20(16(13)21)10-2-5-19-6-3-10/h8-10,13,19H,2-7H2,1H3
InChIKeyPNDLNQRHFIWHRV-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 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
The IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one (CID 66800829) is 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one.
What is the SMILES notation for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
The canonical SMILES for 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one is CS(=O)(=O)c1cc(F)c(OC2CCN(C3CCNCC3)C2=O)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
The InChIKey is PNDLNQRHFIWHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4S/c1-25(22,23)15-9-11(17)14(8-12(15)18)24-13-4-7-20(16(13)21)10-2-5-19-6-3-10/h8-10,13,19H,2-7H2,1H3.
What are the key properties of 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-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 3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one is sourced from PubChem (CID 66800829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).