4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile

C21H23FN4O — CID 72869748

IUPAC4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCN(C)C(C(=O)N1CCN(c2ccc(C#N)cc2)CC1)c1ccccc1F
InChIInChI=1S/C21H23FN4O/c1-24(2)20(18-5-3-4-6-19(18)22)21(27)26-13-11-25(12-14-26)17-9-7-16(15-23)8-10-17/h3-10,20H,11-14H2,1-2H3
InChIKeyXHWNCVRLYIYHQH-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.65
Rot. Bonds4

About 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile

4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 72869748) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID72869748
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCN(C)C(C(=O)N1CCN(c2ccc(C#N)cc2)CC1)c1ccccc1F
InChIInChI=1S/C21H23FN4O/c1-24(2)20(18-5-3-4-6-19(18)22)21(27)26-13-11-25(12-14-26)17-9-7-16(15-23)8-10-17/h3-10,20H,11-14H2,1-2H3
InChIKeyXHWNCVRLYIYHQH-UHFFFAOYSA-N
XLogP2.65
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile (CID 72869748) is 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile is CN(C)C(C(=O)N1CCN(c2ccc(C#N)cc2)CC1)c1ccccc1F.
What is the InChIKey of 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is XHWNCVRLYIYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-24(2)20(18-5-3-4-6-19(18)22)21(27)26-13-11-25(12-14-26)17-9-7-16(15-23)8-10-17/h3-10,20H,11-14H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 366.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 72869748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).