4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide

C13H24F2N4O3S — CID 49122657

IUPAC4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)N2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C13H24F2N4O3S/c1-23(21,22)19-4-2-11(3-5-19)16-13(20)18-8-6-17(7-9-18)10-12(14)15/h11-12H,2-10H2,1H3,(H,16,20)
InChIKeyVFTGTCUKXBLZPN-UHFFFAOYSA-N
MW354.42 g/mol
LogP0.00
Rot. Bonds4

About 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide

4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 49122657) has the molecular formula C13H24F2N4O3S and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide
PubChem CID49122657
Molecular FormulaC13H24F2N4O3S
Molecular Weight354.42 g/mol
Exact Mass354.15
IUPAC Name4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)N2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C13H24F2N4O3S/c1-23(21,22)19-4-2-11(3-5-19)16-13(20)18-8-6-17(7-9-18)10-12(14)15/h11-12H,2-10H2,1H3,(H,16,20)
InChIKeyVFTGTCUKXBLZPN-UHFFFAOYSA-N
XLogP0.00
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide (CID 49122657) is 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide is CS(=O)(=O)N1CCC(NC(=O)N2CCN(CC(F)F)CC2)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide?
The InChIKey is VFTGTCUKXBLZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N4O3S/c1-23(21,22)19-4-2-11(3-5-19)16-13(20)18-8-6-17(7-9-18)10-12(14)15/h11-12H,2-10H2,1H3,(H,16,20).
What are the key properties of 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 354.42 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-(1-methylsulfonylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 49122657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).