phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate

C29H28F3N3O5S2 — CID 139756521

About phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate

phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate (PubChem CID 139756521) has the molecular formula C29H28F3N3O5S2 and a molecular weight of 619.69 g/mol. Its IUPAC name is phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
• PubChem CID: 139756521
• Molecular Formula: C29H28F3N3O5S2
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.14
• IUPAC Name: phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
• SMILES: Cc1c(SCCOCCOCC(F)(F)F)ccnc1CSc1nc2ccccc2n1C(=O)OCC(=O)c1ccccc1
• InChI: InChI=1S/C29H28F3N3O5S2/c1-20-23(33-12-11-26(20)41-16-15-38-13-14-39-19-29(30,31)32)18-42-27-34-22-9-5-6-10-24(22)35(27)28(37)40-17-25(36)21-7-3-2-4-8-21/h2-12H,13-19H2,1H3
• InChIKey: ILAVIRYIAXWDJC-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 92.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

The IUPAC name of phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate (CID 139756521) is phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate.

What is the SMILES notation for phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

The canonical SMILES for phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate is Cc1c(SCCOCCOCC(F)(F)F)ccnc1CSc1nc2ccccc2n1C(=O)OCC(=O)c1ccccc1.

What is the InChIKey of phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

The InChIKey is ILAVIRYIAXWDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5S2/c1-20-23(33-12-11-26(20)41-16-15-38-13-14-39-19-29(30,31)32)18-42-27-34-22-9-5-6-10-24(22)35(27)28(37)40-17-25(36)21-7-3-2-4-8-21/h2-12H,13-19H2,1H3.

What are the key properties of phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate has a molecular weight of 619.69 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 139756521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).