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

C26H26Cl2F2N2O4 — CID 123191615

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

2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (PubChem CID 123191615) has the molecular formula C26H26Cl2F2N2O4 and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
• PubChem CID: 123191615
• Molecular Formula: C26H26Cl2F2N2O4
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C26H26Cl2F2N2O4/c27-17-4-8-21-16(11-17)13-23(36-21)26(29,30)25(34)31-20(14-32-9-1-2-10-32)24(33)15-3-7-22(19(28)12-15)35-18-5-6-18/h3-4,7-8,11-13,18,20,24,33H,1-2,5-6,9-10,14H2,(H,31,34)
• InChIKey: ZGMMXVHSFRGLPF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 74.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide (CID 123191615) is 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-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-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)c1cc2cc(Cl)ccc2o1.

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

The InChIKey is ZGMMXVHSFRGLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N2O4/c27-17-4-8-21-16(11-17)13-23(36-21)26(29,30)25(34)31-20(14-32-9-1-2-10-32)24(33)15-3-7-22(19(28)12-15)35-18-5-6-18/h3-4,7-8,11-13,18,20,24,33H,1-2,5-6,9-10,14H2,(H,31,34).

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

2-(5-chloro-1-benzofuran-2-yl)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 539.41 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 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-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 123191615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).