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

C18H25FN2O3S — CID 91910267

IUPAC2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3cccc(F)c3)C2)CC1
InChIInChI=1S/C18H25FN2O3S/c1-25(23,24)21-9-6-15(7-10-21)16-5-8-20(13-16)18(22)12-14-3-2-4-17(19)11-14/h2-4,11,15-16H,5-10,12-13H2,1H3
InChIKeyZBRQQYHREIACMW-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.89
Rot. Bonds4

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

2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91910267) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID91910267
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3cccc(F)c3)C2)CC1
InChIInChI=1S/C18H25FN2O3S/c1-25(23,24)21-9-6-15(7-10-21)16-5-8-20(13-16)18(22)12-14-3-2-4-17(19)11-14/h2-4,11,15-16H,5-10,12-13H2,1H3
InChIKeyZBRQQYHREIACMW-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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Related Compounds

1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 717229
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylmethanesulfonamide
CID 10077258
1-[(4-Fluorophenyl)acetyl]-3-methylpiperidine
CID 2915380
2-(4-Fluoro-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810965
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylmethanesulfonamide
CID 49862425
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-3,3-dimethylbutyl)-N-isopropylmethanesulfonamide
CID 49862478
2-(2-Fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9117208
2-(2-Fluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 119106334
3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 8381950
1-(Methylsulfonyl)-4-(3-phenylpropanoyl)piperazine
CID 2970462
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylbutan-1-one
CID 16332607
8-[2-(3-Fluorophenyl)acetyl]-4-methyl-1-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91920522

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (CID 91910267) is 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3cccc(F)c3)C2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZBRQQYHREIACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-25(23,24)21-9-6-15(7-10-21)16-5-8-20(13-16)18(22)12-14-3-2-4-17(19)11-14/h2-4,11,15-16H,5-10,12-13H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(3-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-(3-fluorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91910267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).