2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile

C23H24FN3O — CID 21078254

IUPAC2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(CC1CCN(CCc3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C23H24FN3O/c24-21-4-1-17(2-5-21)7-10-26-11-8-18(9-12-26)15-27-16-20-13-19(14-25)3-6-22(20)23(27)28/h1-6,13,18H,7-12,15-16H2
InChIKeyNGDJSEDWZWOBST-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.61
Rot. Bonds5

About 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile

2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile (PubChem CID 21078254) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile
PubChem CID21078254
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC Name2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(CC1CCN(CCc3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C23H24FN3O/c24-21-4-1-17(2-5-21)7-10-26-11-8-18(9-12-26)15-27-16-20-13-19(14-25)3-6-22(20)23(27)28/h1-6,13,18H,7-12,15-16H2
InChIKeyNGDJSEDWZWOBST-UHFFFAOYSA-N
XLogP3.61
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile?
The IUPAC name of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile (CID 21078254) is 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile.
What is the SMILES notation for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile?
The canonical SMILES for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile is N#Cc1ccc2c(c1)CN(CC1CCN(CCc3ccc(F)cc3)CC1)C2=O.
What is the InChIKey of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile?
The InChIKey is NGDJSEDWZWOBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O/c24-21-4-1-17(2-5-21)7-10-26-11-8-18(9-12-26)15-27-16-20-13-19(14-25)3-6-22(20)23(27)28/h1-6,13,18H,7-12,15-16H2.
What are the key properties of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile?
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile has a molecular weight of 377.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carbonitrile is sourced from PubChem (CID 21078254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).