5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

C20H26F3N3O4 — CID 69245981

About 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 69245981) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 69245981
• Molecular Formula: C20H26F3N3O4
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.19
• IUPAC Name: 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O2.C2HF3O2/c1-13-2-3-16-17(12-13)21(18(22)19-16)15-4-8-20(9-5-15)14-6-10-23-11-7-14;3-2(4,5)1(6)7/h2-3,12,14-15H,4-11H2,1H3,(H,19,22);(H,6,7)
• InChIKey: NJOGDUSSQOORFK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 69245981) is 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is NJOGDUSSQOORFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.C2HF3O2/c1-13-2-3-16-17(12-13)21(18(22)19-16)15-4-8-20(9-5-15)14-6-10-23-11-7-14;3-2(4,5)1(6)7/h2-3,12,14-15H,4-11H2,1H3,(H,19,22);(H,6,7).

What are the key properties of 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?

5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 429.44 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69245981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).