1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone

C28H26FN3O3 — CID 42272931

About 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone

1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 42272931) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
• PubChem CID: 42272931
• Molecular Formula: C28H26FN3O3
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.20
• IUPAC Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
• SMILES: Cc1cccc(CC(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)c1
• InChI: InChI=1S/C28H26FN3O3/c1-18-3-2-4-19(13-18)14-27(33)31-11-9-22(10-12-31)32-24-7-6-21(29)16-23(24)30-28(32)20-5-8-25-26(15-20)35-17-34-25/h2-8,13,15-16,22H,9-12,14,17H2,1H3
• InChIKey: OMRVHXIFMIYPBM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone?

The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 42272931) is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone.

What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone?

The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)c1.

What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone?

The InChIKey is OMRVHXIFMIYPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-18-3-2-4-19(13-18)14-27(33)31-11-9-22(10-12-31)32-24-7-6-21(29)16-23(24)30-28(32)20-5-8-25-26(15-20)35-17-34-25/h2-8,13,15-16,22H,9-12,14,17H2,1H3.

What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone?

1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 471.53 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 42272931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).