2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

C18H25FN2O3S — CID 91921411

IUPAC2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H25FN2O3S/c1-25(23,24)21-10-7-15(8-11-21)16-6-9-20(13-16)18(22)12-14-2-4-17(19)5-3-14/h2-5,15-16H,6-13H2,1H3
InChIKeyPPJOQZGGRFEZRM-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.89
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91921411) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID91921411
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H25FN2O3S/c1-25(23,24)21-10-7-15(8-11-21)16-6-9-20(13-16)18(22)12-14-2-4-17(19)5-3-14/h2-5,15-16H,6-13H2,1H3
InChIKeyPPJOQZGGRFEZRM-UHFFFAOYSA-N
XLogP1.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (CID 91921411) is 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3ccc(F)cc3)C2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is PPJOQZGGRFEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-25(23,24)21-10-7-15(8-11-21)16-6-9-20(13-16)18(22)12-14-2-4-17(19)5-3-14/h2-5,15-16H,6-13H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 368.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91921411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).