1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile

C16H17FN2O2 — CID 49064717

IUPAC1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN2O2/c17-14-3-1-13(2-4-14)15(20)5-6-16(21)19-9-7-12(11-18)8-10-19/h1-4,12H,5-10H2
InChIKeyXXUDSDILYMDVTI-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.55
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile

1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile (PubChem CID 49064717) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
PubChem CID49064717
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN2O2/c17-14-3-1-13(2-4-14)15(20)5-6-16(21)19-9-7-12(11-18)8-10-19/h1-4,12H,5-10H2
InChIKeyXXUDSDILYMDVTI-UHFFFAOYSA-N
XLogP2.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49063573
1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 110634386
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 70717810
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 125163683
1-butanoylpiperidine-4-carbonitrile
CID 39237347
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 120655919
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 91764252
1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053
1-(3-phenoxypropanoyl)piperidine-4-carbonitrile
CID 39359717
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile (CID 49064717) is 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The InChIKey is XXUDSDILYMDVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-14-3-1-13(2-4-14)15(20)5-6-16(21)19-9-7-12(11-18)8-10-19/h1-4,12H,5-10H2.
What are the key properties of 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile has a molecular weight of 288.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49064717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).