3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile

C16H18FN3O2 — CID 95264677

IUPAC3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile
SMILESCCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC#N)C1=O
InChIInChI=1S/C16H18FN3O2/c1-2-3-9-16(12-5-7-13(17)8-6-12)14(21)20(11-4-10-18)15(22)19-16/h5-8H,2-4,9,11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyZMYIKQMAIZYEPO-INIZCTEOSA-N
MW303.34 g/mol
LogP2.68
Rot. Bonds6

About 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile

3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile (PubChem CID 95264677) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile
PubChem CID95264677
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile
SMILESCCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC#N)C1=O
InChIInChI=1S/C16H18FN3O2/c1-2-3-9-16(12-5-7-13(17)8-6-12)14(21)20(11-4-10-18)15(22)19-16/h5-8H,2-4,9,11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyZMYIKQMAIZYEPO-INIZCTEOSA-N
XLogP2.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-5-(4-fluorophenyl)-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 47057013
4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 42976471
5-butyl-5-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 112775559
(5S)-5-butyl-5-(4-fluorophenyl)-3-(2-phenoxyethyl)imidazolidine-2,4-dione
CID 7620277
3-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]propanenitrile
CID 7595269
methyl 2-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7621528
(5R)-5-butyl-5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 7622583
(5S)-5-butyl-5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 7622563
2-[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7621415
2-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7620481
(5R)-5-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 7621303
4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile
CID 78881629

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile (CID 95264677) is 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile is CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC#N)C1=O.
What is the InChIKey of 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile?
The InChIKey is ZMYIKQMAIZYEPO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-2-3-9-16(12-5-7-13(17)8-6-12)14(21)20(11-4-10-18)15(22)19-16/h5-8H,2-4,9,11H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile?
3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile has a molecular weight of 303.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile is sourced from PubChem (CID 95264677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).