3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one

C16H22FN3O3S — CID 175376687

IUPAC3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one
SMILESCS(=O)(=O)C1(F)CN(C2CCNCC2)C(=O)C1(N)c1ccccc1
InChIInChI=1S/C16H22FN3O3S/c1-24(22,23)15(17)11-20(13-7-9-19-10-8-13)14(21)16(15,18)12-5-3-2-4-6-12/h2-6,13,19H,7-11,18H2,1H3
InChIKeyZVUYTRVPRMWQGV-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.15
Rot. Bonds3

About 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one

3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one (PubChem CID 175376687) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one
PubChem CID175376687
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one
SMILESCS(=O)(=O)C1(F)CN(C2CCNCC2)C(=O)C1(N)c1ccccc1
InChIInChI=1S/C16H22FN3O3S/c1-24(22,23)15(17)11-20(13-7-9-19-10-8-13)14(21)16(15,18)12-5-3-2-4-6-12/h2-6,13,19H,7-11,18H2,1H3
InChIKeyZVUYTRVPRMWQGV-UHFFFAOYSA-N
XLogP0.15
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one?
The IUPAC name of 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one (CID 175376687) is 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one.
What is the SMILES notation for 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one?
The canonical SMILES for 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one is CS(=O)(=O)C1(F)CN(C2CCNCC2)C(=O)C1(N)c1ccccc1.
What is the InChIKey of 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one?
The InChIKey is ZVUYTRVPRMWQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-24(22,23)15(17)11-20(13-7-9-19-10-8-13)14(21)16(15,18)12-5-3-2-4-6-12/h2-6,13,19H,7-11,18H2,1H3.
What are the key properties of 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one?
3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one has a molecular weight of 355.44 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-4-methylsulfonyl-3-phenyl-1-piperidin-4-ylpyrrolidin-2-one is sourced from PubChem (CID 175376687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).