[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone

C14H25F2N3O3S — CID 49070529

IUPAC[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C14H25F2N3O3S/c1-2-10-23(21,22)19-5-3-4-12(19)14(20)18-8-6-17(7-9-18)11-13(15)16/h12-13H,2-11H2,1H3
InChIKeyOBJZERFGVZYAPC-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.60
Rot. Bonds6

About [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone

[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone (PubChem CID 49070529) has the molecular formula C14H25F2N3O3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
PubChem CID49070529
Molecular FormulaC14H25F2N3O3S
Molecular Weight353.44 g/mol
Exact Mass353.16
IUPAC Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C14H25F2N3O3S/c1-2-10-23(21,22)19-5-3-4-12(19)14(20)18-8-6-17(7-9-18)11-13(15)16/h12-13H,2-11H2,1H3
InChIKeyOBJZERFGVZYAPC-UHFFFAOYSA-N
XLogP0.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone (CID 49070529) is [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone is CCCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
The InChIKey is OBJZERFGVZYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3O3S/c1-2-10-23(21,22)19-5-3-4-12(19)14(20)18-8-6-17(7-9-18)11-13(15)16/h12-13H,2-11H2,1H3.
What are the key properties of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone has a molecular weight of 353.44 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 49070529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).