2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide

C26H25ClF2N2O5 — CID 144811445

About 2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide

2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide (PubChem CID 144811445) has the molecular formula C26H25ClF2N2O5 and a molecular weight of 518.94 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide
• PubChem CID: 144811445
• Molecular Formula: C26H25ClF2N2O5
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide
• SMILES: O=C(c1ccc2c(c1)OCCO2)[C@@H](CNC(=O)C(F)(F)c1cc2cc(Cl)ccc2o1)CN1CCCC1
• InChI: InChI=1S/C26H25ClF2N2O5/c27-19-4-6-20-17(11-19)13-23(36-20)26(28,29)25(33)30-14-18(15-31-7-1-2-8-31)24(32)16-3-5-21-22(12-16)35-10-9-34-21/h3-6,11-13,18H,1-2,7-10,14-15H2,(H,30,33)/t18-/m0/s1
• InChIKey: ONPLBHGEHGGKQG-SFHVURJKSA-N
• XLogP: 4.66
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide (CID 144811445) is 2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide.

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

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

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

The InChIKey is ONPLBHGEHGGKQG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25ClF2N2O5/c27-19-4-6-20-17(11-19)13-23(36-20)26(28,29)25(33)30-14-18(15-31-7-1-2-8-31)24(32)16-3-5-21-22(12-16)35-10-9-34-21/h3-6,11-13,18H,1-2,7-10,14-15H2,(H,30,33)/t18-/m0/s1.

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

2-(5-chloro-1-benzofuran-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide has a molecular weight of 518.94 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 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-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-(pyrrolidin-1-ylmethyl)propyl]-2,2-difluoroacetamide is sourced from PubChem (CID 144811445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).