2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile

C22H19F2N3O2 — CID 68792967

IUPAC2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile
SMILESCC(=C1NC(=O)C(C)(Cc2cccc(F)c2F)N(C)C1=O)c1ccccc1C#N
InChIInChI=1S/C22H19F2N3O2/c1-13(16-9-5-4-7-15(16)12-25)19-20(28)27(3)22(2,21(29)26-19)11-14-8-6-10-17(23)18(14)24/h4-10H,11H2,1-3H3,(H,26,29)
InChIKeyDGFFEOGMJGSYBR-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.16
Rot. Bonds3

About 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile

2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile (PubChem CID 68792967) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile.

Molecular Properties

Compound Name2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile
PubChem CID68792967
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile
SMILESCC(=C1NC(=O)C(C)(Cc2cccc(F)c2F)N(C)C1=O)c1ccccc1C#N
InChIInChI=1S/C22H19F2N3O2/c1-13(16-9-5-4-7-15(16)12-25)19-20(28)27(3)22(2,21(29)26-19)11-14-8-6-10-17(23)18(14)24/h4-10H,11H2,1-3H3,(H,26,29)
InChIKeyDGFFEOGMJGSYBR-UHFFFAOYSA-N
XLogP3.16
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile?
The IUPAC name of 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile (CID 68792967) is 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile.
What is the SMILES notation for 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile?
The canonical SMILES for 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile is CC(=C1NC(=O)C(C)(Cc2cccc(F)c2F)N(C)C1=O)c1ccccc1C#N.
What is the InChIKey of 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile?
The InChIKey is DGFFEOGMJGSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-13(16-9-5-4-7-15(16)12-25)19-20(28)27(3)22(2,21(29)26-19)11-14-8-6-10-17(23)18(14)24/h4-10H,11H2,1-3H3,(H,26,29).
What are the key properties of 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile?
2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile has a molecular weight of 395.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[(2,3-difluorophenyl)methyl]-4,5-dimethyl-3,6-dioxopiperazin-2-ylidene]ethyl]benzonitrile is sourced from PubChem (CID 68792967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).