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

C15H27F2N3O3S — CID 49070003

IUPAC[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H27F2N3O3S/c1-2-11-24(22,23)20-6-4-3-5-13(20)15(21)19-9-7-18(8-10-19)12-14(16)17/h13-14H,2-12H2,1H3
InChIKeyRNCNVETUTZNANN-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.99
Rot. Bonds6

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

[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone (PubChem CID 49070003) has the molecular formula C15H27F2N3O3S and a molecular weight of 367.46 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone
PubChem CID49070003
Molecular FormulaC15H27F2N3O3S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H27F2N3O3S/c1-2-11-24(22,23)20-6-4-3-5-13(20)15(21)19-9-7-18(8-10-19)12-14(16)17/h13-14H,2-12H2,1H3
InChIKeyRNCNVETUTZNANN-UHFFFAOYSA-N
XLogP0.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.99
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-propylsulfonylpiperidin-2-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone (CID 49070003) is [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone is CCCS(=O)(=O)N1CCCCC1C(=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone?
The InChIKey is RNCNVETUTZNANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N3O3S/c1-2-11-24(22,23)20-6-4-3-5-13(20)15(21)19-9-7-18(8-10-19)12-14(16)17/h13-14H,2-12H2,1H3.
What are the key properties of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone?
[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-2-yl)methanone has a molecular weight of 367.46 g/mol, XLogP of 0.99, 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-propylsulfonylpiperidin-2-yl)methanone is sourced from PubChem (CID 49070003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).