3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C55H41F18N3O14 — CID 163762292

About 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 163762292) has the molecular formula C55H41F18N3O14 and a molecular weight of 1309.90 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 163762292
• Molecular Formula: C55H41F18N3O14
• Molecular Weight: 1309.90 g/mol
• Exact Mass: 1309.23
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(COC(C)=O)NC(CF)=C(C(=O)OC)C1c1cc(F)cc(F)c1C(F)(F)F.COC(=O)C1=C(CF)NC2=C(C(=O)OC2)[C@@H]1c1cc(F)cc(F)c1C(F)(F)F.COC(=O)C1=C(CF)NC2=C(C(=O)OC2)[C@H]1c1cc(F)cc(F)c1C(F)(F)F
• InChI: InChI=1S/C21H19F6NO6.2C17H11F6NO4/c1-4-33-20(31)17-14(8-34-9(2)29)28-13(7-22)16(19(30)32-3)15(17)11-5-10(23)6-12(24)18(11)21(25,26)27;2*1-27-15(25)12-9(4-18)24-10-5-28-16(26)13(10)11(12)7-2-6(19)3-8(20)14(7)17(21,22)23/h5-6,15,28H,4,7-8H2,1-3H3;2*2-3,11,24H,4-5H2,1H3/t;2*11-/m.10/s1
• InChIKey: LZFFMQBQQSHALZ-ZWHQALNSSA-N
• XLogP: 9.20
• TPSA: 220.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.90
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 163762292) is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(COC(C)=O)NC(CF)=C(C(=O)OC)C1c1cc(F)cc(F)c1C(F)(F)F.COC(=O)C1=C(CF)NC2=C(C(=O)OC2)[C@@H]1c1cc(F)cc(F)c1C(F)(F)F.COC(=O)C1=C(CF)NC2=C(C(=O)OC2)[C@H]1c1cc(F)cc(F)c1C(F)(F)F.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The InChIKey is LZFFMQBQQSHALZ-ZWHQALNSSA-N. The full InChI is InChI=1S/C21H19F6NO6.2C17H11F6NO4/c1-4-33-20(31)17-14(8-34-9(2)29)28-13(7-22)16(19(30)32-3)15(17)11-5-10(23)6-12(24)18(11)21(25,26)27;2*1-27-15(25)12-9(4-18)24-10-5-28-16(26)13(10)11(12)7-2-6(19)3-8(20)14(7)17(21,22)23/h5-6,15,28H,4,7-8H2,1-3H3;2*2-3,11,24H,4-5H2,1H3/t;2*11-/m.10/s1.

What are the key properties of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 1309.90 g/mol, XLogP of 9.20, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 163762292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).