bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate

C25H21F2N3O6 — CID 5016948

IUPACbis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate
SMILESO=C(COC(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C25H21F2N3O6/c26-18-8-4-16(5-9-18)12-28-22(31)14-35-24(33)20-2-1-3-21(30-20)25(34)36-15-23(32)29-13-17-6-10-19(27)11-7-17/h1-11H,12-15H2,(H,28,31)(H,29,32)
InChIKeyNADXXOFRZSQLCL-UHFFFAOYSA-N
MW497.45 g/mol
LogP2.31
Rot. Bonds10

About bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate

bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate (PubChem CID 5016948) has the molecular formula C25H21F2N3O6 and a molecular weight of 497.45 g/mol. Its IUPAC name is bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate
PubChem CID5016948
Molecular FormulaC25H21F2N3O6
Molecular Weight497.45 g/mol
Exact Mass497.14
IUPAC Namebis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate
SMILESO=C(COC(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C25H21F2N3O6/c26-18-8-4-16(5-9-18)12-28-22(31)14-35-24(33)20-2-1-3-21(30-20)25(34)36-15-23(32)29-13-17-6-10-19(27)11-7-17/h1-11H,12-15H2,(H,28,31)(H,29,32)
InChIKeyNADXXOFRZSQLCL-UHFFFAOYSA-N
XLogP2.31
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate (CID 5016948) is bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate is O=C(COC(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)n1)NCc1ccc(F)cc1.
What is the InChIKey of bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate?
The InChIKey is NADXXOFRZSQLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O6/c26-18-8-4-16(5-9-18)12-28-22(31)14-35-24(33)20-2-1-3-21(30-20)25(34)36-15-23(32)29-13-17-6-10-19(27)11-7-17/h1-11H,12-15H2,(H,28,31)(H,29,32).
What are the key properties of bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate?
bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate has a molecular weight of 497.45 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 5016948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).