methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate

C25H22F4N2O6 — CID 71547553

About methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate

methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate (PubChem CID 71547553) has the molecular formula C25H22F4N2O6 and a molecular weight of 522.45 g/mol. Its IUPAC name is methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate
• PubChem CID: 71547553
• Molecular Formula: C25H22F4N2O6
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.14
• IUPAC Name: methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate
• SMILES: COC(=O)c1cccc(OCCCNC(=O)c2cc(-c3cc(F)cc(C(F)(F)F)c3)n(C)c(=O)c2O)c1
• InChI: InChI=1S/C25H22F4N2O6/c1-31-20(15-9-16(25(27,28)29)12-17(26)10-15)13-19(21(32)23(31)34)22(33)30-7-4-8-37-18-6-3-5-14(11-18)24(35)36-2/h3,5-6,9-13,32H,4,7-8H2,1-2H3,(H,30,33)
• InChIKey: GSSQNLBIPVUSJJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate?

The IUPAC name of methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate (CID 71547553) is methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate.

What is the SMILES notation for methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate?

The canonical SMILES for methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate is COC(=O)c1cccc(OCCCNC(=O)c2cc(-c3cc(F)cc(C(F)(F)F)c3)n(C)c(=O)c2O)c1.

What is the InChIKey of methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate?

The InChIKey is GSSQNLBIPVUSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O6/c1-31-20(15-9-16(25(27,28)29)12-17(26)10-15)13-19(21(32)23(31)34)22(33)30-7-4-8-37-18-6-3-5-14(11-18)24(35)36-2/h3,5-6,9-13,32H,4,7-8H2,1-2H3,(H,30,33).

What are the key properties of methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate?

methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate has a molecular weight of 522.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[6-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl]amino]propoxy]benzoate is sourced from PubChem (CID 71547553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).