N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide

C31H33F2N3O5 — CID 21086524

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide (PubChem CID 21086524) has the molecular formula C31H33F2N3O5 and a molecular weight of 565.62 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide
• PubChem CID: 21086524
• Molecular Formula: C31H33F2N3O5
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)COc2ccc(N3C(=O)CCC3=O)cc2)c1
• InChI: InChI=1S/C31H33F2N3O5/c1-2-20-4-3-5-21(12-20)17-34-18-28(37)27(15-22-13-23(32)16-24(33)14-22)35-29(38)19-41-26-8-6-25(7-9-26)36-30(39)10-11-31(36)40/h3-9,12-14,16,27-28,34,37H,2,10-11,15,17-19H2,1H3,(H,35,38)
• InChIKey: NATOJKMINURAJA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide (CID 21086524) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)COc2ccc(N3C(=O)CCC3=O)cc2)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide?

The InChIKey is NATOJKMINURAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O5/c1-2-20-4-3-5-21(12-20)17-34-18-28(37)27(15-22-13-23(32)16-24(33)14-22)35-29(38)19-41-26-8-6-25(7-9-26)36-30(39)10-11-31(36)40/h3-9,12-14,16,27-28,34,37H,2,10-11,15,17-19H2,1H3,(H,35,38).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide?

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide has a molecular weight of 565.62 g/mol, XLogP of 3.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide is sourced from PubChem (CID 21086524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).