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

C28H20ClF4N5O — CID 118463613

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

3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463613) has the molecular formula C28H20ClF4N5O and a molecular weight of 553.95 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118463613
• Molecular Formula: C28H20ClF4N5O
• Molecular Weight: 553.95 g/mol
• Exact Mass: 553.13
• IUPAC Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)nc2c1
• InChI: InChI=1S/C28H20ClF4N5O/c29-21-9-5-17(14-20(21)28(31,32)33)26-25(16-3-7-19(30)8-4-16)37-22-10-6-18(15-23(22)38-26)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: YQBDRVHHQYJQNC-UHFFFAOYSA-N
• XLogP: 6.86
• 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	553.95
LogP ≤ 5	6.86
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 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463613) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

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

The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)nc2c1.

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

The InChIKey is YQBDRVHHQYJQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N5O/c29-21-9-5-17(14-20(21)28(31,32)33)26-25(16-3-7-19(30)8-4-16)37-22-10-6-18(15-23(22)38-26)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 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 553.95 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).