5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C25H24BrF3N2O5 — CID 91510013

About 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91510013) has the molecular formula C25H24BrF3N2O5 and a molecular weight of 569.37 g/mol. Its IUPAC name is 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91510013
• Molecular Formula: C25H24BrF3N2O5
• Molecular Weight: 569.37 g/mol
• Exact Mass: 568.08
• IUPAC Name: 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: [H]/N=C1\C(C(=O)OC)C(c2ccc(Br)cc2)C(C(=O)OCCOC)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24BrF3N2O5/c1-14-19(24(33)36-12-11-34-2)20(15-7-9-17(26)10-8-15)21(23(32)35-3)22(30)31(14)18-6-4-5-16(13-18)25(27,28)29/h4-10,13,20-21,30H,11-12H2,1-3H3/b30-22+
• InChIKey: FIXLCHOFZRFINV-JBASAIQMSA-N
• XLogP: 5.30
• TPSA: 88.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.37
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91510013) is 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C1\C(C(=O)OC)C(c2ccc(Br)cc2)C(C(=O)OCCOC)=C(C)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is FIXLCHOFZRFINV-JBASAIQMSA-N. The full InChI is InChI=1S/C25H24BrF3N2O5/c1-14-19(24(33)36-12-11-34-2)20(15-7-9-17(26)10-8-15)21(23(32)35-3)22(30)31(14)18-6-4-5-16(13-18)25(27,28)29/h4-10,13,20-21,30H,11-12H2,1-3H3/b30-22+.

What are the key properties of 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 569.37 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2-methoxyethyl) 3-O-methyl 4-(4-bromophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91510013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).