2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile

C22H19F2N3O2 — CID 68793450

IUPAC2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)C1=Cc1cc(F)cc(F)c1C#N
InChIInChI=1S/C22H19F2N3O2/c1-22(12-14-7-5-4-6-8-14)21(29)26(2)19(20(28)27(22)3)10-15-9-16(23)11-18(24)17(15)13-25/h4-11H,12H2,1-3H3
InChIKeyZOTMBORDECRPKM-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.11
Rot. Bonds3

About 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile

2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile (PubChem CID 68793450) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile
PubChem CID68793450
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)C1=Cc1cc(F)cc(F)c1C#N
InChIInChI=1S/C22H19F2N3O2/c1-22(12-14-7-5-4-6-8-14)21(29)26(2)19(20(28)27(22)3)10-15-9-16(23)11-18(24)17(15)13-25/h4-11H,12H2,1-3H3
InChIKeyZOTMBORDECRPKM-UHFFFAOYSA-N
XLogP3.11
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
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-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile?
The IUPAC name of 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile (CID 68793450) is 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile.
What is the SMILES notation for 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile?
The canonical SMILES for 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile is CN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)C1=Cc1cc(F)cc(F)c1C#N.
What is the InChIKey of 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile?
The InChIKey is ZOTMBORDECRPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-22(12-14-7-5-4-6-8-14)21(29)26(2)19(20(28)27(22)3)10-15-9-16(23)11-18(24)17(15)13-25/h4-11H,12H2,1-3H3.
What are the key properties of 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile?
2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile has a molecular weight of 395.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4,6-difluorobenzonitrile is sourced from PubChem (CID 68793450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).