4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile

C17H20FN3O2 — CID 136537318

IUPAC4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3O2/c1-17(2,12-19)11-15(22)20-7-9-21(10-8-20)16(23)13-3-5-14(18)6-4-13/h3-6H,7-11H2,1-2H3
InChIKeyXPZVBVWBBAOLOE-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.05
Rot. Bonds3

About 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile

4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile (PubChem CID 136537318) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
PubChem CID136537318
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3O2/c1-17(2,12-19)11-15(22)20-7-9-21(10-8-20)16(23)13-3-5-14(18)6-4-13/h3-6H,7-11H2,1-2H3
InChIKeyXPZVBVWBBAOLOE-UHFFFAOYSA-N
XLogP2.05
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709736
1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
(4-fluorophenyl)-[4-(2-methylprop-2-enyl)piperazin-1-yl]methanone
CID 47002075
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]butanamide
CID 87010279
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 87024437
[4-(aminomethyl)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 119281929
3-amino-1-(4-benzoylpiperazin-1-yl)-3-methylbutan-1-one
CID 64678812
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
The IUPAC name of 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile (CID 136537318) is 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile.
What is the SMILES notation for 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
The canonical SMILES for 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile is CC(C)(C#N)CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
The InChIKey is XPZVBVWBBAOLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(2,12-19)11-15(22)20-7-9-21(10-8-20)16(23)13-3-5-14(18)6-4-13/h3-6H,7-11H2,1-2H3.
What are the key properties of 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile has a molecular weight of 317.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-4-oxobutanenitrile is sourced from PubChem (CID 136537318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).