2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide

C27H19F4N5O — CID 118463473

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

2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide (PubChem CID 118463473) has the molecular formula C27H19F4N5O and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide
• PubChem CID: 118463473
• Molecular Formula: C27H19F4N5O
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide
• SMILES: O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(F)c(F)cc3F)nc2c1
• InChI: InChI=1S/C27H19F4N5O/c28-17-6-3-15(4-7-17)25-26(18-13-20(30)21(31)14-19(18)29)36-23-12-16(5-8-22(23)35-25)27(37)34-9-1-2-24-32-10-11-33-24/h3-8,10-14H,1-2,9H2,(H,32,33)(H,34,37)
• InChIKey: XUCKDQPCGZDUSU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide (CID 118463473) is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(F)c(F)cc3F)nc2c1.

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

The InChIKey is XUCKDQPCGZDUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O/c28-17-6-3-15(4-7-17)25-26(18-13-20(30)21(31)14-19(18)29)36-23-12-16(5-8-22(23)35-25)27(37)34-9-1-2-24-32-10-11-33-24/h3-8,10-14H,1-2,9H2,(H,32,33)(H,34,37).

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

2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).