[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone

C21H21F3N3O3+ — CID 2453088

About [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (PubChem CID 2453088) has the molecular formula C21H21F3N3O3+ and a molecular weight of 420.41 g/mol. Its IUPAC name is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
• PubChem CID: 2453088
• Molecular Formula: C21H21F3N3O3+
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.15
• IUPAC Name: [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
• SMILES: COCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)oc2ccccc12
• InChI: InChI=1S/C21H20F3N3O3/c1-29-13-16-15-4-2-3-5-17(15)30-19(16)20(28)27-10-8-26(9-11-27)18-7-6-14(12-25-18)21(22,23)24/h2-7,12H,8-11,13H2,1H3/p+1
• InChIKey: GNSTXMZYAQXFAG-UHFFFAOYSA-O
• XLogP: 3.37
• TPSA: 60.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.41
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (CID 2453088) is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is COCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)oc2ccccc12.

What is the InChIKey of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?

The InChIKey is GNSTXMZYAQXFAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20F3N3O3/c1-29-13-16-15-4-2-3-5-17(15)30-19(16)20(28)27-10-8-26(9-11-27)18-7-6-14(12-25-18)21(22,23)24/h2-7,12H,8-11,13H2,1H3/p+1.

What are the key properties of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone has a molecular weight of 420.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 2453088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).