4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile

C26H32FN3O2 — CID 22718376

IUPAC4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile
SMILESCCCCC(C(=O)N1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(C#N)c(C)c1
InChIInChI=1S/C26H32FN3O2/c1-3-4-5-25(21-6-7-22(19-28)20(2)18-21)26(31)30-14-12-29(13-15-30)16-17-32-24-10-8-23(27)9-11-24/h6-11,18,25H,3-5,12-17H2,1-2H3
InChIKeyHINGWULBRXSBPB-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.50
Rot. Bonds9

About 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile

4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile (PubChem CID 22718376) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile
PubChem CID22718376
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile
SMILESCCCCC(C(=O)N1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(C#N)c(C)c1
InChIInChI=1S/C26H32FN3O2/c1-3-4-5-25(21-6-7-22(19-28)20(2)18-21)26(31)30-14-12-29(13-15-30)16-17-32-24-10-8-23(27)9-11-24/h6-11,18,25H,3-5,12-17H2,1-2H3
InChIKeyHINGWULBRXSBPB-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718301
4-[1-[4-[2-(3,4-difluorophenoxy)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718364
2-ethyl-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]butan-1-one
CID 110638341
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile
CID 70035526
1-ethyl-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 1301156
[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 46964948
tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91583605
4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile
CID 22718231
2-[4-(1-oxo-1-piperidin-1-ylhexan-2-yl)phenoxy]acetic acid
CID 67330505
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile (CID 22718376) is 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile is CCCCC(C(=O)N1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile?
The InChIKey is HINGWULBRXSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-3-4-5-25(21-6-7-22(19-28)20(2)18-21)26(31)30-14-12-29(13-15-30)16-17-32-24-10-8-23(27)9-11-24/h6-11,18,25H,3-5,12-17H2,1-2H3.
What are the key properties of 4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile?
4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile has a molecular weight of 437.56 g/mol, XLogP of 4.50, 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)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 22718376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).