2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide

C26H27ClF2N2O5 — CID 139433086

About 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide

2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide (PubChem CID 139433086) has the molecular formula C26H27ClF2N2O5 and a molecular weight of 520.96 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide
• PubChem CID: 139433086
• Molecular Formula: C26H27ClF2N2O5
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide
• SMILES: C[C@@H]1CCCN1CC(NC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1)C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H27ClF2N2O5/c1-15-3-2-8-31(15)14-19(24(32)16-4-6-21-22(12-16)35-10-9-34-21)30-25(33)26(28,29)23-13-17-11-18(27)5-7-20(17)36-23/h4-7,11-13,15,19,24,32H,2-3,8-10,14H2,1H3,(H,30,33)/t15-,19?,24?/m1/s1
• InChIKey: ADAGRSGNGJWVAI-QOFOLWBBSA-N
• XLogP: 4.65
• TPSA: 84.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide (CID 139433086) is 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide is C[C@@H]1CCCN1CC(NC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1)C(O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide?

The InChIKey is ADAGRSGNGJWVAI-QOFOLWBBSA-N. The full InChI is InChI=1S/C26H27ClF2N2O5/c1-15-3-2-8-31(15)14-19(24(32)16-4-6-21-22(12-16)35-10-9-34-21)30-25(33)26(28,29)23-13-17-11-18(27)5-7-20(17)36-23/h4-7,11-13,15,19,24,32H,2-3,8-10,14H2,1H3,(H,30,33)/t15-,19?,24?/m1/s1.

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide?

2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide has a molecular weight of 520.96 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 139433086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).