2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide

C25H24Cl2F2N2O5 — CID 123269066

About 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide

2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (PubChem CID 123269066) has the molecular formula C25H24Cl2F2N2O5 and a molecular weight of 541.38 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
• PubChem CID: 123269066
• Molecular Formula: C25H24Cl2F2N2O5
• Molecular Weight: 541.38 g/mol
• Exact Mass: 540.10
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1cc(Cl)c2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C25H24Cl2F2N2O5/c26-16-3-4-19-14(9-16)12-21(36-19)25(28,29)24(33)30-18(13-31-5-1-2-6-31)22(32)15-10-17(27)23-20(11-15)34-7-8-35-23/h3-4,9-12,18,22,32H,1-2,5-8,13H2,(H,30,33)
• InChIKey: RHSNKCJVNJYHOI-UHFFFAOYSA-N
• XLogP: 4.92
• 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	541.38
LogP ≤ 5	4.92
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (CID 123269066) is 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is O=C(NC(CN1CCCC1)C(O)c1cc(Cl)c2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?

The InChIKey is RHSNKCJVNJYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N2O5/c26-16-3-4-19-14(9-16)12-21(36-19)25(28,29)24(33)30-18(13-31-5-1-2-6-31)22(32)15-10-17(27)23-20(11-15)34-7-8-35-23/h3-4,9-12,18,22,32H,1-2,5-8,13H2,(H,30,33).

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?

2-(5-chloro-1-benzofuran-2-yl)-N-[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 541.38 g/mol, XLogP of 4.92, 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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 123269066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).