3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C13H17F3N2O2S — CID 116627691

IUPAC3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESO=C1NC(C2CC2)C(=O)N(CCSC(F)(F)F)C1C1CC1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)21-6-5-18-10(8-3-4-8)11(19)17-9(12(18)20)7-1-2-7/h7-10H,1-6H2,(H,17,19)
InChIKeyHRTJZJAWWRNPPN-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.75
Rot. Bonds5

About 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627691) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627691
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESO=C1NC(C2CC2)C(=O)N(CCSC(F)(F)F)C1C1CC1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)21-6-5-18-10(8-3-4-8)11(19)17-9(12(18)20)7-1-2-7/h7-10H,1-6H2,(H,17,19)
InChIKeyHRTJZJAWWRNPPN-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627691) is 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is O=C1NC(C2CC2)C(=O)N(CCSC(F)(F)F)C1C1CC1.
What is the InChIKey of 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is HRTJZJAWWRNPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-13(15,16)21-6-5-18-10(8-3-4-8)11(19)17-9(12(18)20)7-1-2-7/h7-10H,1-6H2,(H,17,19).
What are the key properties of 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 322.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dicyclopropyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).