2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

C35H28F4N2O8 — CID 151958542

About 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (PubChem CID 151958542) has the molecular formula C35H28F4N2O8 and a molecular weight of 680.61 g/mol. Its IUPAC name is 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• PubChem CID: 151958542
• Molecular Formula: C35H28F4N2O8
• Molecular Weight: 680.61 g/mol
• Exact Mass: 680.18
• IUPAC Name: 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• SMILES: CN(C)C(=O)c1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C35H28F4N2O8/c1-41(2)31(44)25-16-20(17-29(42)49-19-34(32(45)46,33(47)48)22-8-4-3-5-9-22)12-15-28(25)40-30(43)24-11-7-6-10-23(24)21-13-14-26(27(36)18-21)35(37,38)39/h3-16,18H,17,19H2,1-2H3,(H,40,43)(H,45,46)(H,47,48)
• InChIKey: TYDOWXZPCWECFI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The IUPAC name of 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (CID 151958542) is 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

What is the SMILES notation for 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The canonical SMILES for 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is CN(C)C(=O)c1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The InChIKey is TYDOWXZPCWECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F4N2O8/c1-41(2)31(44)25-16-20(17-29(42)49-19-34(32(45)46,33(47)48)22-8-4-3-5-9-22)12-15-28(25)40-30(43)24-11-7-6-10-23(24)21-13-14-26(27(36)18-21)35(37,38)39/h3-16,18H,17,19H2,1-2H3,(H,40,43)(H,45,46)(H,47,48).

What are the key properties of 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid has a molecular weight of 680.61 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is sourced from PubChem (CID 151958542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).