N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C21H17F2N3O4 — CID 56584580

About N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 56584580) has the molecular formula C21H17F2N3O4 and a molecular weight of 413.38 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 56584580
• Molecular Formula: C21H17F2N3O4
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.12
• IUPAC Name: N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: N#CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1F
• InChI: InChI=1S/C21H17F2N3O4/c22-13-1-3-15(16(23)8-13)17(10-24)25-21(28)12-7-20(27)26(11-12)14-2-4-18-19(9-14)30-6-5-29-18/h1-4,8-9,12,17H,5-7,11H2,(H,25,28)
• InChIKey: GKYMLCGFSKSGSA-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.38
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 56584580) is N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is N#CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1F.

What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is GKYMLCGFSKSGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4/c22-13-1-3-15(16(23)8-13)17(10-24)25-21(28)12-7-20(27)26(11-12)14-2-4-18-19(9-14)30-6-5-29-18/h1-4,8-9,12,17H,5-7,11H2,(H,25,28).

What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56584580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).