[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C25H24F3N3O3 — CID 3413585

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 3413585) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
• PubChem CID: 3413585
• Molecular Formula: C25H24F3N3O3
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.18
• IUPAC Name: [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
• SMILES: CC(CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24F3N3O3/c1-17(12-13-18-7-3-2-4-8-18)30-22(32)16-34-24(33)21-11-6-14-29-23(21)31-20-10-5-9-19(15-20)25(26,27)28/h2-11,14-15,17H,12-13,16H2,1H3,(H,29,31)(H,30,32)
• InChIKey: RXRIJXZCXOCPHF-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?

The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 3413585) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?

The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?

The InChIKey is RXRIJXZCXOCPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-17(12-13-18-7-3-2-4-8-18)30-22(32)16-34-24(33)21-11-6-14-29-23(21)31-20-10-5-9-19(15-20)25(26,27)28/h2-11,14-15,17H,12-13,16H2,1H3,(H,29,31)(H,30,32).

What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 3413585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).