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

C21H22F3N3O3 — CID 78678610

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

4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 78678610) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 78678610
• Molecular Formula: C21H22F3N3O3
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.16
• IUPAC Name: 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCCNC(=O)C1CN(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2O1
• InChI: InChI=1S/C21H22F3N3O3/c1-2-10-25-20(29)18-12-27(16-8-3-4-9-17(16)30-18)13-19(28)26-15-7-5-6-14(11-15)21(22,23)24/h3-9,11,18H,2,10,12-13H2,1H3,(H,25,29)(H,26,28)
• InChIKey: LMTIIFXCDKHRRK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 78678610) is 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)C1CN(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2O1.

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

The InChIKey is LMTIIFXCDKHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-2-10-25-20(29)18-12-27(16-8-3-4-9-17(16)30-18)13-19(28)26-15-7-5-6-14(11-15)21(22,23)24/h3-9,11,18H,2,10,12-13H2,1H3,(H,25,29)(H,26,28).

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

4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 78678610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).