(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19F3N2O4 — CID 9095245

About (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9095245) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 9095245
• Molecular Formula: C20H19F3N2O4
• Molecular Weight: 408.38 g/mol
• Exact Mass: 408.13
• IUPAC Name: (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C20H19F3N2O4/c1-2-25(19(27)17-12-28-15-9-5-6-10-16(15)29-17)11-18(26)24-14-8-4-3-7-13(14)20(21,22)23/h3-10,17H,2,11-12H2,1H3,(H,24,26)/t17-/m1/s1
• InChIKey: BGRGXRKTYMOODD-QGZVFWFLSA-N
• XLogP: 3.33
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.38
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9095245) is (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@H]1COc2ccccc2O1.

What is the InChIKey of (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is BGRGXRKTYMOODD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-2-25(19(27)17-12-28-15-9-5-6-10-16(15)29-17)11-18(26)24-14-8-4-3-7-13(14)20(21,22)23/h3-10,17H,2,11-12H2,1H3,(H,24,26)/t17-/m1/s1.

What are the key properties of (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9095245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).