[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C21H24F3N3O4 — CID 55502829

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 55502829) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• PubChem CID: 55502829
• Molecular Formula: C21H24F3N3O4
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.17
• IUPAC Name: [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• SMILES: CCN(c1ccc(NC(=O)COC(=O)c2ccc(OCC(F)(F)F)nc2)cc1)C(C)C
• InChI: InChI=1S/C21H24F3N3O4/c1-4-27(14(2)3)17-8-6-16(7-9-17)26-18(28)12-30-20(29)15-5-10-19(25-11-15)31-13-21(22,23)24/h5-11,14H,4,12-13H2,1-3H3,(H,26,28)
• InChIKey: JSHCOWVORJDFPN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 55502829) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is CCN(c1ccc(NC(=O)COC(=O)c2ccc(OCC(F)(F)F)nc2)cc1)C(C)C.

What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

The InChIKey is JSHCOWVORJDFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-4-27(14(2)3)17-8-6-16(7-9-17)26-18(28)12-30-20(29)15-5-10-19(25-11-15)31-13-21(22,23)24/h5-11,14H,4,12-13H2,1-3H3,(H,26,28).

What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 55502829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).