3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile

C22H24FN3O2 — CID 22264554

IUPAC3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC1CN(C(=O)COc2cccc(C#N)c2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c1-16-13-26(22(27)15-28-21-5-3-4-19(10-21)11-24)17(2)12-25(16)14-18-6-8-20(23)9-7-18/h3-10,16-17H,12-15H2,1-2H3
InChIKeyFTPKKPFWSWQONK-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.20
Rot. Bonds5

About 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile

3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 22264554) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID22264554
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC1CN(C(=O)COc2cccc(C#N)c2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c1-16-13-26(22(27)15-28-21-5-3-4-19(10-21)11-24)17(2)12-25(16)14-18-6-8-20(23)9-7-18/h3-10,16-17H,12-15H2,1-2H3
InChIKeyFTPKKPFWSWQONK-UHFFFAOYSA-N
XLogP3.20
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone
CID 70033763
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile
CID 54235297
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 22264416
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
2-(4-acetylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297277
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 22264554) is 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile is CC1CN(C(=O)COc2cccc(C#N)c2)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is FTPKKPFWSWQONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-16-13-26(22(27)15-28-21-5-3-4-19(10-21)11-24)17(2)12-25(16)14-18-6-8-20(23)9-7-18/h3-10,16-17H,12-15H2,1-2H3.
What are the key properties of 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 381.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 22264554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).