N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide

C25H24F3N5O2S — CID 118463636

About N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide

N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide (PubChem CID 118463636) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide
• PubChem CID: 118463636
• Molecular Formula: C25H24F3N5O2S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide
• SMILES: CC(C)Oc1nc2ccc(C(=O)NCCCc3ncc[nH]3)cc2nc1-c1cccc(SC(F)(F)F)c1
• InChI: InChI=1S/C25H24F3N5O2S/c1-15(2)35-24-22(16-5-3-6-18(13-16)36-25(26,27)28)32-20-14-17(8-9-19(20)33-24)23(34)31-10-4-7-21-29-11-12-30-21/h3,5-6,8-9,11-15H,4,7,10H2,1-2H3,(H,29,30)(H,31,34)
• InChIKey: SLLOOWOCEIDSKV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide?

The IUPAC name of N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide (CID 118463636) is N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide.

What is the SMILES notation for N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide?

The canonical SMILES for N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide is CC(C)Oc1nc2ccc(C(=O)NCCCc3ncc[nH]3)cc2nc1-c1cccc(SC(F)(F)F)c1.

What is the InChIKey of N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide?

The InChIKey is SLLOOWOCEIDSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-15(2)35-24-22(16-5-3-6-18(13-16)36-25(26,27)28)32-20-14-17(8-9-19(20)33-24)23(34)31-10-4-7-21-29-11-12-30-21/h3,5-6,8-9,11-15H,4,7,10H2,1-2H3,(H,29,30)(H,31,34).

What are the key properties of N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide?

N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).