ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate

C21H25FN2O2 — CID 54165733

IUPACethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C(C)C)=NC(c2ccc(F)cc2)=C(C#N)C1C(C)C
InChIInChI=1S/C21H25FN2O2/c1-6-26-21(25)18-17(12(2)3)16(11-23)20(24-19(18)13(4)5)14-7-9-15(22)10-8-14/h7-10,12-13,17-18H,6H2,1-5H3
InChIKeyORNBSBGBGLFFLV-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.62
Rot. Bonds5

About ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54165733) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate
PubChem CID54165733
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Nameethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C(C)C)=NC(c2ccc(F)cc2)=C(C#N)C1C(C)C
InChIInChI=1S/C21H25FN2O2/c1-6-26-21(25)18-17(12(2)3)16(11-23)20(24-19(18)13(4)5)14-7-9-15(22)10-8-14/h7-10,12-13,17-18H,6H2,1-5H3
InChIKeyORNBSBGBGLFFLV-UHFFFAOYSA-N
XLogP4.62
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate 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 ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate (CID 54165733) is ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate is CCOC(=O)C1C(C(C)C)=NC(c2ccc(F)cc2)=C(C#N)C1C(C)C.
What is the InChIKey of ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is ORNBSBGBGLFFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-6-26-21(25)18-17(12(2)3)16(11-23)20(24-19(18)13(4)5)14-7-9-15(22)10-8-14/h7-10,12-13,17-18H,6H2,1-5H3.
What are the key properties of ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(4-fluorophenyl)-2,4-di(propan-2-yl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54165733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).