1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide

C20H18F3N5O5 — CID 41263056

About 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide

1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 41263056) has the molecular formula C20H18F3N5O5 and a molecular weight of 465.39 g/mol. Its IUPAC name is 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
• PubChem CID: 41263056
• Molecular Formula: C20H18F3N5O5
• Molecular Weight: 465.39 g/mol
• Exact Mass: 465.13
• IUPAC Name: 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
• SMILES: CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc21
• InChI: InChI=1S/C20H18F3N5O5/c1-2-27-15-6-3-11(9-14(15)26-18(30)19(27)31)17(29)25-8-7-24-13-5-4-12(20(21,22)23)10-16(13)28(32)33/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,29)(H,26,30)
• InChIKey: WGQPVPFKCVUSLH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.39
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?

The IUPAC name of 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 41263056) is 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide.

What is the SMILES notation for 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?

The canonical SMILES for 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc21.

What is the InChIKey of 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?

The InChIKey is WGQPVPFKCVUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5/c1-2-27-15-6-3-11(9-14(15)26-18(30)19(27)31)17(29)25-8-7-24-13-5-4-12(20(21,22)23)10-16(13)28(32)33/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,29)(H,26,30).

What are the key properties of 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?

1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 465.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 41263056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).