2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile

C20H27FN4O — CID 51245848

IUPAC2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCC1CC(C)CN(C(=O)CN2CCN(c3cccc(F)c3C#N)CC2)C1
InChIInChI=1S/C20H27FN4O/c1-15-10-16(2)13-25(12-15)20(26)14-23-6-8-24(9-7-23)19-5-3-4-18(21)17(19)11-22/h3-5,15-16H,6-10,12-14H2,1-2H3
InChIKeyCZSIYAKUMQSPRF-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.32
Rot. Bonds3

About 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile

2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 51245848) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID51245848
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCC1CC(C)CN(C(=O)CN2CCN(c3cccc(F)c3C#N)CC2)C1
InChIInChI=1S/C20H27FN4O/c1-15-10-16(2)13-25(12-15)20(26)14-23-6-8-24(9-7-23)19-5-3-4-18(21)17(19)11-22/h3-5,15-16H,6-10,12-14H2,1-2H3
InChIKeyCZSIYAKUMQSPRF-UHFFFAOYSA-N
XLogP2.32
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-carbamoyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetamide
CID 37121528
2-fluoro-6-[4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
CID 37122747
N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 60508995
2-fluoro-6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 95233026
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide
CID 60508939
2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 33281652
2-fluoro-6-[4-[3-(5-methyloxolan-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 122150148
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-fluoro-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]benzonitrile
CID 56815421
2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-6-fluorobenzonitrile
CID 56812481
2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 56778014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile (CID 51245848) is 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile is CC1CC(C)CN(C(=O)CN2CCN(c3cccc(F)c3C#N)CC2)C1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is CZSIYAKUMQSPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-15-10-16(2)13-25(12-15)20(26)14-23-6-8-24(9-7-23)19-5-3-4-18(21)17(19)11-22/h3-5,15-16H,6-10,12-14H2,1-2H3.
What are the key properties of 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 358.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 51245848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).