[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C20H15F3N4O5 — CID 41422163

About [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 41422163) has the molecular formula C20H15F3N4O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 41422163
• Molecular Formula: C20H15F3N4O5
• Molecular Weight: 448.36 g/mol
• Exact Mass: 448.10
• IUPAC Name: [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES: O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1-n1cncn1
• InChI: InChI=1S/C20H15F3N4O5/c21-20(22,23)13-2-3-15(27-11-24-10-25-27)14(8-13)26-18(28)9-32-19(29)12-1-4-16-17(7-12)31-6-5-30-16/h1-4,7-8,10-11H,5-6,9H2,(H,26,28)
• InChIKey: INVBQNLTMQFFPE-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.36
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 41422163) is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1-n1cncn1.

What is the InChIKey of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is INVBQNLTMQFFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5/c21-20(22,23)13-2-3-15(27-11-24-10-25-27)14(8-13)26-18(28)9-32-19(29)12-1-4-16-17(7-12)31-6-5-30-16/h1-4,7-8,10-11H,5-6,9H2,(H,26,28).

What are the key properties of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 448.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 41422163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).