2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

C25H24FN3O — CID 127024911

IUPAC2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C25H24FN3O/c1-17-2-4-19(5-3-17)25-23(20-6-7-21(14-27)24(26)12-20)13-22(15-29-25)30-16-18-8-10-28-11-9-18/h2-7,12-13,15,18,28H,8-11,16H2,1H3
InChIKeyZRVOAFHYXYIEJS-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.11
Rot. Bonds5

About 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 127024911) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID127024911
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C25H24FN3O/c1-17-2-4-19(5-3-17)25-23(20-6-7-21(14-27)24(26)12-20)13-22(15-29-25)30-16-18-8-10-28-11-9-18/h2-7,12-13,15,18,28H,8-11,16H2,1H3
InChIKeyZRVOAFHYXYIEJS-UHFFFAOYSA-N
XLogP5.11
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile 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-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (CID 127024911) is 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is ZRVOAFHYXYIEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-17-2-4-19(5-3-17)25-23(20-6-7-21(14-27)24(26)12-20)13-22(15-29-25)30-16-18-8-10-28-11-9-18/h2-7,12-13,15,18,28H,8-11,16H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 401.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127024911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).