2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C28H20F5N5O — CID 118463972

About 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463972) has the molecular formula C28H20F5N5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118463972
• Molecular Formula: C28H20F5N5O
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(C(F)(F)F)ccc3F)nc2c1
• InChI: InChI=1S/C28H20F5N5O/c29-19-7-3-16(4-8-19)25-26(20-15-18(28(31,32)33)6-9-21(20)30)38-23-14-17(5-10-22(23)37-25)27(39)36-11-1-2-24-34-12-13-35-24/h3-10,12-15H,1-2,11H2,(H,34,35)(H,36,39)
• InChIKey: WNIHKCAGIJXXHW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463972) is 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(C(F)(F)F)ccc3F)nc2c1.

What is the InChIKey of 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The InChIKey is WNIHKCAGIJXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N5O/c29-19-7-3-16(4-8-19)25-26(20-15-18(28(31,32)33)6-9-21(20)30)38-23-14-17(5-10-22(23)37-25)27(39)36-11-1-2-24-34-12-13-35-24/h3-10,12-15H,1-2,11H2,(H,34,35)(H,36,39).

What are the key properties of 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).