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

C25H25F4NO3 — CID 42854499

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

ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854499) has the molecular formula C25H25F4NO3 and a molecular weight of 463.47 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 42854499
• Molecular Formula: C25H25F4NO3
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.18
• IUPAC Name: ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)CC(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C25H25F4NO3/c1-3-9-21-23(24(32)33-4-2)18(17-11-6-7-12-19(17)25(27,28)29)14-22(31)30(21)15-16-10-5-8-13-20(16)26/h5-8,10-13,18H,3-4,9,14-15H2,1-2H3
• InChIKey: PQBMNTCDXZGAES-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 42854499) is ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

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

The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)CC(=O)N1Cc1ccccc1F.

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

The InChIKey is PQBMNTCDXZGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4NO3/c1-3-9-21-23(24(32)33-4-2)18(17-11-6-7-12-19(17)25(27,28)29)14-22(31)30(21)15-16-10-5-8-13-20(16)26/h5-8,10-13,18H,3-4,9,14-15H2,1-2H3.

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

ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2-fluorophenyl)methyl]-2-oxo-6-propyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).