3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H21F5N2O4 — CID 70040364

About 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70040364) has the molecular formula C23H21F5N2O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70040364
• Molecular Formula: C23H21F5N2O4
• Molecular Weight: 484.42 g/mol
• Exact Mass: 484.14
• IUPAC Name: 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(CF)NC(C)=C(C(=O)OCC2(C)CC2)C1c1c(F)ccc(C#N)c1C(F)(F)F
• InChI: InChI=1S/C23H21F5N2O4/c1-11-15(21(32)34-10-22(2)6-7-22)18(17(20(31)33-3)14(8-24)30-11)16-13(25)5-4-12(9-29)19(16)23(26,27)28/h4-5,18,30H,6-8,10H2,1-3H3
• InChIKey: VEPKWMYLURSHGU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70040364) is 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CF)NC(C)=C(C(=O)OCC2(C)CC2)C1c1c(F)ccc(C#N)c1C(F)(F)F.

What is the InChIKey of 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is VEPKWMYLURSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N2O4/c1-11-15(21(32)34-10-22(2)6-7-22)18(17(20(31)33-3)14(8-24)30-11)16-13(25)5-4-12(9-29)19(16)23(26,27)28/h4-5,18,30H,6-8,10H2,1-3H3.

What are the key properties of 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 484.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70040364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).