2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid

C33H25F5N2O10S — CID 23130283

About 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid

2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid (PubChem CID 23130283) has the molecular formula C33H25F5N2O10S and a molecular weight of 736.62 g/mol. Its IUPAC name is 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid
• PubChem CID: 23130283
• Molecular Formula: C33H25F5N2O10S
• Molecular Weight: 736.62 g/mol
• Exact Mass: 736.12
• IUPAC Name: 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid
• SMILES: CN(CCO)C(=O)c1c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc(F)c(OC(=O)OCC(C(=O)O)(C(=O)O)c2cccs2)c1F
• InChI: InChI=1S/C33H25F5N2O10S/c1-40(12-13-41)28(43)24-22(39-27(42)20-6-3-2-5-19(20)17-8-10-18(11-9-17)33(36,37)38)15-21(34)26(25(24)35)50-31(48)49-16-32(29(44)45,30(46)47)23-7-4-14-51-23/h2-11,14-15,41H,12-13,16H2,1H3,(H,39,42)(H,44,45)(H,46,47)
• InChIKey: UFLIPYMTIAJKPK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 179.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.62
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid?

The IUPAC name of 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid (CID 23130283) is 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid.

What is the SMILES notation for 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid?

The canonical SMILES for 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid is CN(CCO)C(=O)c1c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc(F)c(OC(=O)OCC(C(=O)O)(C(=O)O)c2cccs2)c1F.

What is the InChIKey of 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid?

The InChIKey is UFLIPYMTIAJKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F5N2O10S/c1-40(12-13-41)28(43)24-22(39-27(42)20-6-3-2-5-19(20)17-8-10-18(11-9-17)33(36,37)38)15-21(34)26(25(24)35)50-31(48)49-16-32(29(44)45,30(46)47)23-7-4-14-51-23/h2-11,14-15,41H,12-13,16H2,1H3,(H,39,42)(H,44,45)(H,46,47).

What are the key properties of 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid?

2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid has a molecular weight of 736.62 g/mol, XLogP of 5.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid is sourced from PubChem (CID 23130283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).