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

C27H23ClFN3O3 — CID 42483792

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

1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 42483792) has the molecular formula C27H23ClFN3O3 and a molecular weight of 491.95 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone
• PubChem CID: 42483792
• Molecular Formula: C27H23ClFN3O3
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.14
• IUPAC Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone
• SMILES: O=C(Cc1ccccc1Cl)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1
• InChI: InChI=1S/C27H23ClFN3O3/c28-21-4-2-1-3-17(21)14-26(33)31-11-9-20(10-12-31)32-23-7-6-19(29)15-22(23)30-27(32)18-5-8-24-25(13-18)35-16-34-24/h1-8,13,15,20H,9-12,14,16H2
• InChIKey: NUHBCTXCNCOALI-UHFFFAOYSA-N
• XLogP: 5.63
• 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	491.95
LogP ≤ 5	5.63
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-(2-chlorophenyl)ethanone?

The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone (CID 42483792) is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone.

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

The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1.

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

The InChIKey is NUHBCTXCNCOALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O3/c28-21-4-2-1-3-17(21)14-26(33)31-11-9-20(10-12-31)32-23-7-6-19(29)15-22(23)30-27(32)18-5-8-24-25(13-18)35-16-34-24/h1-8,13,15,20H,9-12,14,16H2.

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

1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 491.95 g/mol, XLogP of 5.63, 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-(2-chlorophenyl)ethanone is sourced from PubChem (CID 42483792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).