3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile

C17H20FN5O2 — CID 136547293

IUPAC3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC1NC(=O)N(CCN2CCN(c3ccc(C#N)cc3F)CC2)C1=O
InChIInChI=1S/C17H20FN5O2/c1-12-16(24)23(17(25)20-12)9-6-21-4-7-22(8-5-21)15-3-2-13(11-19)10-14(15)18/h2-3,10,12H,4-9H2,1H3,(H,20,25)
InChIKeyGCVOMPSTYOVYLB-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.76
Rot. Bonds4

About 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 136547293) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID136547293
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC1NC(=O)N(CCN2CCN(c3ccc(C#N)cc3F)CC2)C1=O
InChIInChI=1S/C17H20FN5O2/c1-12-16(24)23(17(25)20-12)9-6-21-4-7-22(8-5-21)15-3-2-13(11-19)10-14(15)18/h2-3,10,12H,4-9H2,1H3,(H,20,25)
InChIKeyGCVOMPSTYOVYLB-UHFFFAOYSA-N
XLogP0.76
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
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3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
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4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
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ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile (CID 136547293) is 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile is CC1NC(=O)N(CCN2CCN(c3ccc(C#N)cc3F)CC2)C1=O.
What is the InChIKey of 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is GCVOMPSTYOVYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-12-16(24)23(17(25)20-12)9-6-21-4-7-22(8-5-21)15-3-2-13(11-19)10-14(15)18/h2-3,10,12H,4-9H2,1H3,(H,20,25).
What are the key properties of 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 345.38 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 136547293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).