ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C29H27F3N2O5 — CID 42662642

About ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42662642) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 42662642
• Molecular Formula: C29H27F3N2O5
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.19
• IUPAC Name: ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3ccco3)c2)C(=O)CC1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H27F3N2O5/c1-3-38-28(37)26-18(2)34(25(35)15-24(26)20-9-11-22(12-10-20)29(30,31)32)17-19-6-4-7-21(14-19)27(36)33-16-23-8-5-13-39-23/h4-14,24H,3,15-17H2,1-2H3,(H,33,36)
• InChIKey: XQJZBOOJRBHQEK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 42662642) is ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3ccco3)c2)C(=O)CC1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The InChIKey is XQJZBOOJRBHQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-3-38-28(37)26-18(2)34(25(35)15-24(26)20-9-11-22(12-10-20)29(30,31)32)17-19-6-4-7-21(14-19)27(36)33-16-23-8-5-13-39-23/h4-14,24H,3,15-17H2,1-2H3,(H,33,36).

What are the key properties of ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 540.54 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42662642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).