2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C21H26FN5O3 — CID 55733870

IUPAC2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H26FN5O3/c1-14(2)17(12-23)25-8-10-26(11-9-25)18(28)13-27-19(29)21(3,24-20(27)30)15-4-6-16(22)7-5-15/h4-7,14,17H,8-11,13H2,1-3H3,(H,24,30)
InChIKeyXLKPUFXKXXHXBO-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.29
Rot. Bonds5

About 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 55733870) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID55733870
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H26FN5O3/c1-14(2)17(12-23)25-8-10-26(11-9-25)18(28)13-27-19(29)21(3,24-20(27)30)15-4-6-16(22)7-5-15/h4-7,14,17H,8-11,13H2,1-3H3,(H,24,30)
InChIKeyXLKPUFXKXXHXBO-UHFFFAOYSA-N
XLogP1.29
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 55733870) is 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)C(C#N)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is XLKPUFXKXXHXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-14(2)17(12-23)25-8-10-26(11-9-25)18(28)13-27-19(29)21(3,24-20(27)30)15-4-6-16(22)7-5-15/h4-7,14,17H,8-11,13H2,1-3H3,(H,24,30).
What are the key properties of 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 415.47 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 55733870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).