2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C31H26F5NO5 — CID 146553873

About 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553873) has the molecular formula C31H26F5NO5 and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 146553873
• Molecular Formula: C31H26F5NO5
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.17
• IUPAC Name: 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3cccc4c3OC(F)(F)O4)cc2)c1
• InChI: InChI=1S/C31H26F5NO5/c1-29(2,28(38)39)23-7-3-5-21(15-23)20-11-9-19(10-12-20)16-37(18-24-13-14-26(40-24)30(32,33)34)17-22-6-4-8-25-27(22)42-31(35,36)41-25/h3-15H,16-18H2,1-2H3,(H,38,39)
• InChIKey: BATVVRCZLXSABU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553873) is 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3cccc4c3OC(F)(F)O4)cc2)c1.

What is the InChIKey of 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is BATVVRCZLXSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F5NO5/c1-29(2,28(38)39)23-7-3-5-21(15-23)20-11-9-19(10-12-20)16-37(18-24-13-14-26(40-24)30(32,33)34)17-22-6-4-8-25-27(22)42-31(35,36)41-25/h3-15H,16-18H2,1-2H3,(H,38,39).

What are the key properties of 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 587.54 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).