2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C29H27F4NO4 — CID 124947539

About 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 124947539) has the molecular formula C29H27F4NO4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
• PubChem CID: 124947539
• Molecular Formula: C29H27F4NO4
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
• SMILES: C[C@]1(Cc2ccccc2F)Cc2cc(CCC(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2O1
• InChI: InChI=1S/C29H27F4NO4/c1-28(15-21-6-2-3-8-24(21)30)16-22-13-19(9-11-25(22)38-28)10-12-26(35)34(18-27(36)37)17-20-5-4-7-23(14-20)29(31,32)33/h2-9,11,13-14H,10,12,15-18H2,1H3,(H,36,37)/t28-/m0/s1
• InChIKey: CGISXCZHHJKAPX-NDEPHWFRSA-N
• XLogP: 5.83
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 124947539) is 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is C[C@]1(Cc2ccccc2F)Cc2cc(CCC(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2O1.

What is the InChIKey of 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

The InChIKey is CGISXCZHHJKAPX-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27F4NO4/c1-28(15-21-6-2-3-8-24(21)30)16-22-13-19(9-11-25(22)38-28)10-12-26(35)34(18-27(36)37)17-20-5-4-7-23(14-20)29(31,32)33/h2-9,11,13-14H,10,12,15-18H2,1H3,(H,36,37)/t28-/m0/s1.

What are the key properties of 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 529.53 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 124947539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).