2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid

C33H26F3N3O9 — CID 23130243

About 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid

2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid (PubChem CID 23130243) has the molecular formula C33H26F3N3O9 and a molecular weight of 665.58 g/mol. Its IUPAC name is 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid
• PubChem CID: 23130243
• Molecular Formula: C33H26F3N3O9
• Molecular Weight: 665.58 g/mol
• Exact Mass: 665.16
• IUPAC Name: 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid
• SMILES: CN(C)C(=O)c1cc(OC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ncc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H26F3N3O9/c1-39(2)28(41)24-16-26(48-31(46)47-18-32(29(42)43,30(44)45)20-8-4-3-5-9-20)37-17-25(24)38-27(40)23-11-7-6-10-22(23)19-12-14-21(15-13-19)33(34,35)36/h3-17H,18H2,1-2H3,(H,38,40)(H,42,43)(H,44,45)
• InChIKey: XTNMRFAOGCDGNI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 172.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid?

The IUPAC name of 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid (CID 23130243) is 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid.

What is the SMILES notation for 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid?

The canonical SMILES for 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid is CN(C)C(=O)c1cc(OC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ncc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid?

The InChIKey is XTNMRFAOGCDGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O9/c1-39(2)28(41)24-16-26(48-31(46)47-18-32(29(42)43,30(44)45)20-8-4-3-5-9-20)37-17-25(24)38-27(40)23-11-7-6-10-22(23)19-12-14-21(15-13-19)33(34,35)36/h3-17H,18H2,1-2H3,(H,38,40)(H,42,43)(H,44,45).

What are the key properties of 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid?

2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid has a molecular weight of 665.58 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid is sourced from PubChem (CID 23130243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).