2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

C26H26F3N3O8 — CID 90940316

About 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 90940316) has the molecular formula C26H26F3N3O8 and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
• PubChem CID: 90940316
• Molecular Formula: C26H26F3N3O8
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.17
• IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
• SMILES: CNc1nc(CCOc2cc(CC(c3ccc4c(c3)OCO4)C(C(=O)O)C(=O)C(F)(F)F)on2)ccc1COC
• InChI: InChI=1S/C26H26F3N3O8/c1-30-24-15(12-36-2)3-5-16(31-24)7-8-37-21-11-17(40-32-21)10-18(22(25(34)35)23(33)26(27,28)29)14-4-6-19-20(9-14)39-13-38-19/h3-6,9,11,18,22H,7-8,10,12-13H2,1-2H3,(H,30,31)(H,34,35)
• InChIKey: VXPMGBUCGUSPQP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 90940316) is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is CNc1nc(CCOc2cc(CC(c3ccc4c(c3)OCO4)C(C(=O)O)C(=O)C(F)(F)F)on2)ccc1COC.

What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The InChIKey is VXPMGBUCGUSPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O8/c1-30-24-15(12-36-2)3-5-16(31-24)7-8-37-21-11-17(40-32-21)10-18(22(25(34)35)23(33)26(27,28)29)14-4-6-19-20(9-14)39-13-38-19/h3-6,9,11,18,22H,7-8,10,12-13H2,1-2H3,(H,30,31)(H,34,35).

What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 565.50 g/mol, XLogP of 3.77, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 90940316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).