(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone

C17H22F2N2O3S — CID 91910266

IUPAC(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C17H22F2N2O3S/c1-25(23,24)21-8-5-12(6-9-21)14-4-7-20(11-14)17(22)13-2-3-15(18)16(19)10-13/h2-3,10,12,14H,4-9,11H2,1H3
InChIKeyHUHPWFKOZZLFPU-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.10
Rot. Bonds3

About (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone

(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 91910266) has the molecular formula C17H22F2N2O3S and a molecular weight of 372.44 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID91910266
Molecular FormulaC17H22F2N2O3S
Molecular Weight372.44 g/mol
Exact Mass372.13
IUPAC Name(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C17H22F2N2O3S/c1-25(23,24)21-8-5-12(6-9-21)14-4-7-20(11-14)17(22)13-2-3-15(18)16(19)10-13/h2-3,10,12,14H,4-9,11H2,1H3
InChIKeyHUHPWFKOZZLFPU-UHFFFAOYSA-N
XLogP2.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921413
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 97369452
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 119105495
[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129358042
(2-methylpyrazol-3-yl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921429
1-(3,4-difluorobenzoyl)-N,N-di(propan-2-yl)azetidine-3-carboxamide
CID 90513447
1-(3,4-difluorobenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 110350822
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
N-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone (CID 91910266) is (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HUHPWFKOZZLFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3S/c1-25(23,24)21-8-5-12(6-9-21)14-4-7-20(11-14)17(22)13-2-3-15(18)16(19)10-13/h2-3,10,12,14H,4-9,11H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 372.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91910266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).