1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole

C25H30F3N3O3S2 — CID 98394488

About 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole

1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole (PubChem CID 98394488) has the molecular formula C25H30F3N3O3S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
• PubChem CID: 98394488
• Molecular Formula: C25H30F3N3O3S2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
• SMILES: CCOCCCn1c(SCc2cc(F)c(F)c(F)c2)nc2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21
• InChI: InChI=1S/C25H30F3N3O3S2/c1-3-34-11-5-10-31-23-8-7-19(36(32,33)30-9-4-6-17(2)15-30)14-22(23)29-25(31)35-16-18-12-20(26)24(28)21(27)13-18/h7-8,12-14,17H,3-6,9-11,15-16H2,1-2H3/t17-/m1/s1
• InChIKey: GAOKYBBDKPUBQI-QGZVFWFLSA-N
• XLogP: 5.59
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

The IUPAC name of 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole (CID 98394488) is 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole.

What is the SMILES notation for 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

The canonical SMILES for 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole is CCOCCCn1c(SCc2cc(F)c(F)c(F)c2)nc2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21.

What is the InChIKey of 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

The InChIKey is GAOKYBBDKPUBQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30F3N3O3S2/c1-3-34-11-5-10-31-23-8-7-19(36(32,33)30-9-4-6-17(2)15-30)14-22(23)29-25(31)35-16-18-12-20(26)24(28)21(27)13-18/h7-8,12-14,17H,3-6,9-11,15-16H2,1-2H3/t17-/m1/s1.

What are the key properties of 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole?

1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole has a molecular weight of 541.66 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 98394488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).