4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

C11H19F2N3O3S — CID 48916272

IUPAC4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C11H19F2N3O3S/c12-10(13)7-15-2-4-16(5-3-15)11(17)14-9-1-6-20(18,19)8-9/h9-10H,1-8H2,(H,14,17)
InChIKeyVUJGQEZNDQVNQB-UHFFFAOYSA-N
MW311.35 g/mol
LogP-0.23
Rot. Bonds3

About 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (PubChem CID 48916272) has the molecular formula C11H19F2N3O3S and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
PubChem CID48916272
Molecular FormulaC11H19F2N3O3S
Molecular Weight311.35 g/mol
Exact Mass311.11
IUPAC Name4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C11H19F2N3O3S/c12-10(13)7-15-2-4-16(5-3-15)11(17)14-9-1-6-20(18,19)8-9/h9-10H,1-8H2,(H,14,17)
InChIKeyVUJGQEZNDQVNQB-UHFFFAOYSA-N
XLogP-0.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)piperidine-1-carboxamide
CID 661573
N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 7190340
1-(1,1-Dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea
CID 47237226
N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 45800248
1-(1,1-Dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 47134211
1,1-dioxo-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]thiolan-3-amine
CID 62575075
3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75394192
3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592003
3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592173
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 94017305
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 94017306
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 94017307

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (CID 48916272) is 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The InChIKey is VUJGQEZNDQVNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O3S/c12-10(13)7-15-2-4-16(5-3-15)11(17)14-9-1-6-20(18,19)8-9/h9-10H,1-8H2,(H,14,17).
What are the key properties of 4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide has a molecular weight of 311.35 g/mol, XLogP of -0.23, 3 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-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 48916272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).