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

C25H24Cl2F2N2O4 — CID 166854653

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

2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (PubChem CID 166854653) has the molecular formula C25H24Cl2F2N2O4 and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
• PubChem CID: 166854653
• Molecular Formula: C25H24Cl2F2N2O4
• Molecular Weight: 525.38 g/mol
• Exact Mass: 524.11
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
• SMILES: O=C(N[C@H](CN1CCCC1)C(Cl)c1ccc2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C25H24Cl2F2N2O4/c26-17-4-6-19-16(11-17)13-22(35-19)25(28,29)24(32)30-18(14-31-7-1-2-8-31)23(27)15-3-5-20-21(12-15)34-10-9-33-20/h3-6,11-13,18,23H,1-2,7-10,14H2,(H,30,32)/t18-,23?/m1/s1
• InChIKey: OYWGPMKKGDCMJY-FKSKYRLFSA-N
• XLogP: 5.51
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (CID 166854653) is 2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is O=C(N[C@H](CN1CCCC1)C(Cl)c1ccc2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1.

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

The InChIKey is OYWGPMKKGDCMJY-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H24Cl2F2N2O4/c26-17-4-6-19-16(11-17)13-22(35-19)25(28,29)24(32)30-18(14-31-7-1-2-8-31)23(27)15-3-5-20-21(12-15)34-10-9-33-20/h3-6,11-13,18,23H,1-2,7-10,14H2,(H,30,32)/t18-,23?/m1/s1.

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

2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 525.38 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-N-[(2R)-1-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 166854653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).