(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile

C20H18F2N2 — CID 2222042

IUPAC(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C20H18F2N2/c21-18-7-4-15(5-8-18)17(14-23)12-16-6-9-19(13-20(16)22)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11H2/b17-12-
InChIKeyRGQLPKYEIIQGDQ-ATVHPVEESA-N
MW324.37 g/mol
LogP5.02
Rot. Bonds3

About (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile

(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 2222042) has the molecular formula C20H18F2N2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID2222042
Molecular FormulaC20H18F2N2
Molecular Weight324.37 g/mol
Exact Mass324.14
IUPAC Name(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C20H18F2N2/c21-18-7-4-15(5-8-18)17(14-23)12-16-6-9-19(13-20(16)22)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11H2/b17-12-
InChIKeyRGQLPKYEIIQGDQ-ATVHPVEESA-N
XLogP5.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile 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 (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 2222042) is (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCCC2)cc1F)c1ccc(F)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is RGQLPKYEIIQGDQ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18F2N2/c21-18-7-4-15(5-8-18)17(14-23)12-16-6-9-19(13-20(16)22)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11H2/b17-12-.
What are the key properties of (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 324.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2222042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).