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

C14H25F2N3O3S — CID 49071325

IUPAC[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C14H25F2N3O3S/c1-2-23(21,22)19-5-3-12(4-6-19)14(20)18-9-7-17(8-10-18)11-13(15)16/h12-13H,2-11H2,1H3
InChIKeyHAQFUWDFAINFMC-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.46
Rot. Bonds5

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

[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (PubChem CID 49071325) 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-ethylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
PubChem CID49071325
Molecular FormulaC14H25F2N3O3S
Molecular Weight353.44 g/mol
Exact Mass353.16
IUPAC Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C14H25F2N3O3S/c1-2-23(21,22)19-5-3-12(4-6-19)14(20)18-9-7-17(8-10-18)11-13(15)16/h12-13H,2-11H2,1H3
InChIKeyHAQFUWDFAINFMC-UHFFFAOYSA-N
XLogP0.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003863
(4-ethylpiperazin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone
CID 113003728
1-[4-(1-propylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003864
2-cyclopentyl-1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 55567324
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410
(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55395381
(1-methylpiperidin-4-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 165146139
(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953583
cyclohexyl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 113072857
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120993815
cyclohexyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82120186

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (CID 49071325) is [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone is CCS(=O)(=O)N1CCC(C(=O)N2CCN(CC(F)F)CC2)CC1.
What is the InChIKey of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The InChIKey is HAQFUWDFAINFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3O3S/c1-2-23(21,22)19-5-3-12(4-6-19)14(20)18-9-7-17(8-10-18)11-13(15)16/h12-13H,2-11H2,1H3.
What are the key properties of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone has a molecular weight of 353.44 g/mol, XLogP of 0.46, 5 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-ethylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 49071325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).