5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile

C26H33F2N3O — CID 22718338

IUPAC5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C26H33F2N3O/c1-21(2)26(20-29,22-5-3-6-24(28)19-22)11-4-12-30-13-15-31(16-14-30)17-18-32-25-9-7-23(27)8-10-25/h3,5-10,19,21H,4,11-18H2,1-2H3
InChIKeySCJOCYBVGISVMJ-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.86
Rot. Bonds10

About 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile

5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile (PubChem CID 22718338) has the molecular formula C26H33F2N3O and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile
PubChem CID22718338
Molecular FormulaC26H33F2N3O
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C26H33F2N3O/c1-21(2)26(20-29,22-5-3-6-24(28)19-22)11-4-12-30-13-15-31(16-14-30)17-18-32-25-9-7-23(27)8-10-25/h3,5-10,19,21H,4,11-18H2,1-2H3
InChIKeySCJOCYBVGISVMJ-UHFFFAOYSA-N
XLogP4.86
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
CID 22718242
2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
CID 22393736
4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 71169793
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile
CID 87888010
CID 163654273
CID 163654273
5-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393592
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methyl-2-phenylpentanenitrile
CID 20727020
5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393831
5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
CID 20800768
2-(4-methoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile
CID 134112534
2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile
CID 20800741
5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 69381220

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile (CID 22718338) is 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1cccc(F)c1.
What is the InChIKey of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is SCJOCYBVGISVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O/c1-21(2)26(20-29,22-5-3-6-24(28)19-22)11-4-12-30-13-15-31(16-14-30)17-18-32-25-9-7-23(27)8-10-25/h3,5-10,19,21H,4,11-18H2,1-2H3.
What are the key properties of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile?
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 441.57 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 22718338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).