3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid

C33H25F5N2O6 — CID 142910982

About 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 142910982) has the molecular formula C33H25F5N2O6 and a molecular weight of 640.56 g/mol. Its IUPAC name is 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 142910982
• Molecular Formula: C33H25F5N2O6
• Molecular Weight: 640.56 g/mol
• Exact Mass: 640.16
• IUPAC Name: 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid
• SMILES: CC(F)(F)c1cc(CN(C(=O)Oc2ccc3oc4ccccc4c3c2)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H25F5N2O6/c1-32(34,35)21-14-19(15-22(16-21)33(36,37)38)18-40(23-8-6-20(7-9-23)30(43)39-13-12-29(41)42)31(44)45-24-10-11-28-26(17-24)25-4-2-3-5-27(25)46-28/h2-11,14-17H,12-13,18H2,1H3,(H,39,43)(H,41,42)
• InChIKey: FDZHMXVDDHLCMR-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.56
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid (CID 142910982) is 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid is CC(F)(F)c1cc(CN(C(=O)Oc2ccc3oc4ccccc4c3c2)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is FDZHMXVDDHLCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F5N2O6/c1-32(34,35)21-14-19(15-22(16-21)33(36,37)38)18-40(23-8-6-20(7-9-23)30(43)39-13-12-29(41)42)31(44)45-24-10-11-28-26(17-24)25-4-2-3-5-27(25)46-28/h2-11,14-17H,12-13,18H2,1H3,(H,39,43)(H,41,42).

What are the key properties of 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid?

3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 640.56 g/mol, XLogP of 8.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142910982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).