3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide

C8H12F3N3O2S — CID 99773488

IUPAC3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide
SMILESO=C1CN(C(=O)NCCSC(F)(F)F)CCN1
InChIInChI=1S/C8H12F3N3O2S/c9-8(10,11)17-4-2-13-7(16)14-3-1-12-6(15)5-14/h1-5H2,(H,12,15)(H,13,16)
InChIKeyLUFAKKXWAQPUQG-UHFFFAOYSA-N
MW271.26 g/mol
LogP0.38
Rot. Bonds3

About 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide

3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide (PubChem CID 99773488) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide
PubChem CID99773488
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide
SMILESO=C1CN(C(=O)NCCSC(F)(F)F)CCN1
InChIInChI=1S/C8H12F3N3O2S/c9-8(10,11)17-4-2-13-7(16)14-3-1-12-6(15)5-14/h1-5H2,(H,12,15)(H,13,16)
InChIKeyLUFAKKXWAQPUQG-UHFFFAOYSA-N
XLogP0.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide (CID 99773488) is 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide is O=C1CN(C(=O)NCCSC(F)(F)F)CCN1.
What is the InChIKey of 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide?
The InChIKey is LUFAKKXWAQPUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c9-8(10,11)17-4-2-13-7(16)14-3-1-12-6(15)5-14/h1-5H2,(H,12,15)(H,13,16).
What are the key properties of 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide?
3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide has a molecular weight of 271.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 99773488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).