5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide

C20H21F3N4O5 — CID 163380257

About 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide

5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 163380257) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 163380257
• Molecular Formula: C20H21F3N4O5
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.15
• IUPAC Name: 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide
• SMILES: [H]/N=C/C(COc1ccc2oc(C)c(C(=O)N[C@@]3(CO)CCNC3=O)c2c1)=C(\N)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O5/c1-10-15(17(29)27-19(9-28)4-5-26-18(19)30)13-6-12(2-3-14(13)32-10)31-8-11(7-24)16(25)20(21,22)23/h2-3,6-7,24,28H,4-5,8-9,25H2,1H3,(H,26,30)(H,27,29)/b16-11+,24-7+/t19-/m1/s1
• InChIKey: DJTPFFAJHWEOQM-TZJGZOHFSA-N
• XLogP: 1.53
• TPSA: 150.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide (CID 163380257) is 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide is [H]/N=C/C(COc1ccc2oc(C)c(C(=O)N[C@@]3(CO)CCNC3=O)c2c1)=C(\N)C(F)(F)F.

What is the InChIKey of 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?

The InChIKey is DJTPFFAJHWEOQM-TZJGZOHFSA-N. The full InChI is InChI=1S/C20H21F3N4O5/c1-10-15(17(29)27-19(9-28)4-5-26-18(19)30)13-6-12(2-3-14(13)32-10)31-8-11(7-24)16(25)20(21,22)23/h2-3,6-7,24,28H,4-5,8-9,25H2,1H3,(H,26,30)(H,27,29)/b16-11+,24-7+/t19-/m1/s1.

What are the key properties of 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide?

5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoxy]-N-[(3R)-3-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).