2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane

C29H39F3N2O3S — CID 144811268

About 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane

2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane (PubChem CID 144811268) has the molecular formula C29H39F3N2O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane.

Molecular Properties

• Compound Name: 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane
• PubChem CID: 144811268
• Molecular Formula: C29H39F3N2O3S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.26
• IUPAC Name: 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane
• SMILES: CC.CC.NC(=O)C(F)(F)c1cc2cc(F)ccc2s1.c1cc2c(cc1CCCN1CCCC1)OCCO2
• InChI: InChI=1S/C15H21NO2.C10H6F3NOS.2C2H6/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14;11-6-1-2-7-5(3-6)4-8(16-7)10(12,13)9(14)15;2*1-2/h5-6,12H,1-4,7-11H2;1-4H,(H2,14,15);2*1-2H3
• InChIKey: SQQUROVNQGJADU-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane?

The IUPAC name of 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane (CID 144811268) is 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane.

What is the SMILES notation for 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane?

The canonical SMILES for 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane is CC.CC.NC(=O)C(F)(F)c1cc2cc(F)ccc2s1.c1cc2c(cc1CCCN1CCCC1)OCCO2.

What is the InChIKey of 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane?

The InChIKey is SQQUROVNQGJADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C10H6F3NOS.2C2H6/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14;11-6-1-2-7-5(3-6)4-8(16-7)10(12,13)9(14)15;2*1-2/h5-6,12H,1-4,7-11H2;1-4H,(H2,14,15);2*1-2H3.

What are the key properties of 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane?

2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane has a molecular weight of 552.70 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane is sourced from PubChem (CID 144811268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).