4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile

C26H32FN3O2 — CID 22718301

IUPAC4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O2/c1-3-4-5-6-25(21-7-8-22(18-28)20(2)17-21)29-13-15-30(16-14-29)26(31)19-32-24-11-9-23(27)10-12-24/h7-12,17,25H,3-6,13-16,19H2,1-2H3
InChIKeyHGIHVDFSXBFZHV-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.85
Rot. Bonds9

About 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile

4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile (PubChem CID 22718301) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
PubChem CID22718301
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O2/c1-3-4-5-6-25(21-7-8-22(18-28)20(2)17-21)29-13-15-30(16-14-29)26(31)19-32-24-11-9-23(27)10-12-24/h7-12,17,25H,3-6,13-16,19H2,1-2H3
InChIKeyHGIHVDFSXBFZHV-UHFFFAOYSA-N
XLogP4.85
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile
CID 22718376
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile
CID 22393835
2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile
CID 22393709
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
2-methyl-4-[1-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]hexyl]benzonitrile
CID 22393832
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110708825
2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 133322435
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 78896879
1-[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 78877280
2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The IUPAC name of 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile (CID 22718301) is 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile is CCCCCC(c1ccc(C#N)c(C)c1)N1CCN(C(=O)COc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The InChIKey is HGIHVDFSXBFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-3-4-5-6-25(21-7-8-22(18-28)20(2)17-21)29-13-15-30(16-14-29)26(31)19-32-24-11-9-23(27)10-12-24/h7-12,17,25H,3-6,13-16,19H2,1-2H3.
What are the key properties of 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile has a molecular weight of 437.56 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile is sourced from PubChem (CID 22718301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).