4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide

C16H24F3N3O2 — CID 123946707

IUPAC4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide
SMILESCCC(=CC(=CCF)C(=O)NCCN1CCNCC1=O)C(C)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-3-13(16(2,18)19)10-12(4-5-17)15(24)21-7-9-22-8-6-20-11-14(22)23/h4,10,20H,3,5-9,11H2,1-2H3,(H,21,24)
InChIKeyLVVBHCRRAHDVOD-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.42
Rot. Bonds8

About 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide

4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide (PubChem CID 123946707) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide.

Molecular Properties

Compound Name4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide
PubChem CID123946707
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide
SMILESCCC(=CC(=CCF)C(=O)NCCN1CCNCC1=O)C(C)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-3-13(16(2,18)19)10-12(4-5-17)15(24)21-7-9-22-8-6-20-11-14(22)23/h4,10,20H,3,5-9,11H2,1-2H3,(H,21,24)
InChIKeyLVVBHCRRAHDVOD-UHFFFAOYSA-N
XLogP1.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide?
The IUPAC name of 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide (CID 123946707) is 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide.
What is the SMILES notation for 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide?
The canonical SMILES for 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide is CCC(=CC(=CCF)C(=O)NCCN1CCNCC1=O)C(C)(F)F.
What is the InChIKey of 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide?
The InChIKey is LVVBHCRRAHDVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-3-13(16(2,18)19)10-12(4-5-17)15(24)21-7-9-22-8-6-20-11-14(22)23/h4,10,20H,3,5-9,11H2,1-2H3,(H,21,24).
What are the key properties of 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide?
4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide has a molecular weight of 347.38 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide is sourced from PubChem (CID 123946707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).