dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H21F3N4O7 — CID 168644375

About dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644375) has the molecular formula C29H21F3N4O7 and a molecular weight of 594.50 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168644375
• Molecular Formula: C29H21F3N4O7
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.14
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C29H21F3N4O7/c1-41-27(37)24-23(16-7-4-3-5-8-16)22(15-33)26(34)35(25(24)28(38)42-2)18-12-19(36(39)40)14-21(13-18)43-20-10-6-9-17(11-20)29(30,31)32/h3-14,23H,34H2,1-2H3
• InChIKey: FMCKOIOOIFOSRW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 158.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644375) is dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is FMCKOIOOIFOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O7/c1-41-27(37)24-23(16-7-4-3-5-8-16)22(15-33)26(34)35(25(24)28(38)42-2)18-12-19(36(39)40)14-21(13-18)43-20-10-6-9-17(11-20)29(30,31)32/h3-14,23H,34H2,1-2H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 594.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).