(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide

C26H27FN2O2 — CID 26276742

IUPAC(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCC(C)COc1ccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C26H27FN2O2/c1-20(2)19-31-25-9-6-22(7-10-25)17-29(18-23-12-14-28-15-13-23)26(30)11-8-21-4-3-5-24(27)16-21/h3-16,20H,17-19H2,1-2H3/b11-8+
InChIKeyHEAXAOBDGMKXJU-DHZHZOJOSA-N
MW418.51 g/mol
LogP5.50
Rot. Bonds9

About (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 26276742) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID26276742
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCC(C)COc1ccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C26H27FN2O2/c1-20(2)19-31-25-9-6-22(7-10-25)17-29(18-23-12-14-28-15-13-23)26(30)11-8-21-4-3-5-24(27)16-21/h3-16,20H,17-19H2,1-2H3/b11-8+
InChIKeyHEAXAOBDGMKXJU-DHZHZOJOSA-N
XLogP5.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide 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)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 26276742) is (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide is CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is HEAXAOBDGMKXJU-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-20(2)19-31-25-9-6-22(7-10-25)17-29(18-23-12-14-28-15-13-23)26(30)11-8-21-4-3-5-24(27)16-21/h3-16,20H,17-19H2,1-2H3/b11-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 418.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 26276742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).