4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile

C17H19F2N3O4S — CID 86690189

IUPAC4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
SMILESCS(=O)(=O)c1cc(F)c(OC2CCN(C3CCN(C#N)CC3)C2=O)cc1F
InChIInChI=1S/C17H19F2N3O4S/c1-27(24,25)16-9-12(18)15(8-13(16)19)26-14-4-7-22(17(14)23)11-2-5-21(10-20)6-3-11/h8-9,11,14H,2-7H2,1H3
InChIKeyJYDAMFIQXFXUHW-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.29
Rot. Bonds4

About 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile

4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile (PubChem CID 86690189) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
PubChem CID86690189
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Name4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
SMILESCS(=O)(=O)c1cc(F)c(OC2CCN(C3CCN(C#N)CC3)C2=O)cc1F
InChIInChI=1S/C17H19F2N3O4S/c1-27(24,25)16-9-12(18)15(8-13(16)19)26-14-4-7-22(17(14)23)11-2-5-21(10-20)6-3-11/h8-9,11,14H,2-7H2,1H3
InChIKeyJYDAMFIQXFXUHW-UHFFFAOYSA-N
XLogP1.29
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile?
The IUPAC name of 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile (CID 86690189) is 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile is CS(=O)(=O)c1cc(F)c(OC2CCN(C3CCN(C#N)CC3)C2=O)cc1F.
What is the InChIKey of 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile?
The InChIKey is JYDAMFIQXFXUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4S/c1-27(24,25)16-9-12(18)15(8-13(16)19)26-14-4-7-22(17(14)23)11-2-5-21(10-20)6-3-11/h8-9,11,14H,2-7H2,1H3.
What are the key properties of 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile?
4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile has a molecular weight of 399.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 86690189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).