2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C21H24F3N3O2S2 — CID 139756432

About 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 139756432) has the molecular formula C21H24F3N3O2S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
• PubChem CID: 139756432
• Molecular Formula: C21H24F3N3O2S2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.13
• IUPAC Name: 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
• SMILES: Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1SCCOCCOCC(F)(F)F
• InChI: InChI=1S/C21H24F3N3O2S2/c1-14-11-25-18(12-31-20-26-16-5-3-4-6-17(16)27-20)15(2)19(14)30-10-9-28-7-8-29-13-21(22,23)24/h3-6,11H,7-10,12-13H2,1-2H3,(H,26,27)
• InChIKey: HVVAIPDEYCYANV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

The IUPAC name of 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 139756432) is 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

What is the SMILES notation for 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

The canonical SMILES for 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1SCCOCCOCC(F)(F)F.

What is the InChIKey of 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

The InChIKey is HVVAIPDEYCYANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S2/c1-14-11-25-18(12-31-20-26-16-5-3-4-6-17(16)27-20)15(2)19(14)30-10-9-28-7-8-29-13-21(22,23)24/h3-6,11H,7-10,12-13H2,1-2H3,(H,26,27).

What are the key properties of 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 471.57 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 139756432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).