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

C25H24ClF3N2O5 — CID 139433085

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

2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 139433085) has the molecular formula C25H24ClF3N2O5 and a molecular weight of 524.92 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
• PubChem CID: 139433085
• Molecular Formula: C25H24ClF3N2O5
• Molecular Weight: 524.92 g/mol
• Exact Mass: 524.13
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
• SMILES: O=C(N[C@H](CN1CCC(F)C1)[C@H](O)c1ccc2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C25H24ClF3N2O5/c26-16-2-4-19-15(9-16)11-22(36-19)25(28,29)24(33)30-18(13-31-6-5-17(27)12-31)23(32)14-1-3-20-21(10-14)35-8-7-34-20/h1-4,9-11,17-18,23,32H,5-8,12-13H2,(H,30,33)/t17?,18-,23-/m1/s1
• InChIKey: IIOBUFGHYSLATE-ZAZMHIJSSA-N
• XLogP: 4.21
• 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	524.92
LogP ≤ 5	4.21
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-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 139433085) is 2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is O=C(N[C@H](CN1CCC(F)C1)[C@H](O)c1ccc2c(c1)OCCO2)C(F)(F)c1cc2cc(Cl)ccc2o1.

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

The InChIKey is IIOBUFGHYSLATE-ZAZMHIJSSA-N. The full InChI is InChI=1S/C25H24ClF3N2O5/c26-16-2-4-19-15(9-16)11-22(36-19)25(28,29)24(33)30-18(13-31-6-5-17(27)12-31)23(32)14-1-3-20-21(10-14)35-8-7-34-20/h1-4,9-11,17-18,23,32H,5-8,12-13H2,(H,30,33)/t17?,18-,23-/m1/s1.

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

2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 524.92 g/mol, XLogP of 4.21, 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-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 139433085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).