1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one

C24H24F3N3O3 — CID 42431560

About 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one

1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 42431560) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 42431560
• Molecular Formula: C24H24F3N3O3
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.18
• IUPAC Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1
• InChI: InChI=1S/C24H24F3N3O3/c1-2-3-22(31)29-10-8-17(9-11-29)30-19-6-5-16(24(25,26)27)13-18(19)28-23(30)15-4-7-20-21(12-15)33-14-32-20/h4-7,12-13,17H,2-3,8-11,14H2,1H3
• InChIKey: URURAUPRKRJMJU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	5.41
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-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one (CID 42431560) is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1.

What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one?

The InChIKey is URURAUPRKRJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-2-3-22(31)29-10-8-17(9-11-29)30-19-6-5-16(24(25,26)27)13-18(19)28-23(30)15-4-7-20-21(12-15)33-14-32-20/h4-7,12-13,17H,2-3,8-11,14H2,1H3.

What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one?

1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 459.47 g/mol, XLogP of 5.41, 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-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 42431560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).