5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole

C25H28F3N3O3S2 — CID 46096087

About 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole

5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole (PubChem CID 46096087) has the molecular formula C25H28F3N3O3S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

• Compound Name: 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
• PubChem CID: 46096087
• Molecular Formula: C25H28F3N3O3S2
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.15
• IUPAC Name: 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
• SMILES: CC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2c(F)cc(F)cc2F)n3CC2CCCO2)C1
• InChI: InChI=1S/C25H28F3N3O3S2/c1-16-4-2-8-30(13-16)36(32,33)19-6-7-24-23(12-19)29-25(31(24)14-18-5-3-9-34-18)35-15-20-21(27)10-17(26)11-22(20)28/h6-7,10-12,16,18H,2-5,8-9,13-15H2,1H3
• InChIKey: NRGIEHPEDIPDHS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole?

The IUPAC name of 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole (CID 46096087) is 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole.

What is the SMILES notation for 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole?

The canonical SMILES for 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole is CC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2c(F)cc(F)cc2F)n3CC2CCCO2)C1.

What is the InChIKey of 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole?

The InChIKey is NRGIEHPEDIPDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S2/c1-16-4-2-8-30(13-16)36(32,33)19-6-7-24-23(12-19)29-25(31(24)14-18-5-3-9-34-18)35-15-20-21(27)10-17(26)11-22(20)28/h6-7,10-12,16,18H,2-5,8-9,13-15H2,1H3.

What are the key properties of 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole?

5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole has a molecular weight of 539.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 46096087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).