3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid

C32H26F6N2O5 — CID 143297958

About 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid (PubChem CID 143297958) has the molecular formula C32H26F6N2O5 and a molecular weight of 632.56 g/mol. Its IUPAC name is 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 143297958
• Molecular Formula: C32H26F6N2O5
• Molecular Weight: 632.56 g/mol
• Exact Mass: 632.17
• IUPAC Name: 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(-c2ccc(NC(F)(F)F)cc2)c(OCc2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C32H26F6N2O5/c1-19-16-27(22-6-10-24(11-7-22)40-31(33,34)35)28(17-26(19)21-8-12-25(13-9-21)45-32(36,37)38)44-18-20-2-4-23(5-3-20)30(43)39-15-14-29(41)42/h2-13,16-17,40H,14-15,18H2,1H3,(H,39,43)(H,41,42)
• InChIKey: OAHOIWVQYHVWIB-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.56
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid (CID 143297958) is 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid is Cc1cc(-c2ccc(NC(F)(F)F)cc2)c(OCc2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?

The InChIKey is OAHOIWVQYHVWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N2O5/c1-19-16-27(22-6-10-24(11-7-22)40-31(33,34)35)28(17-26(19)21-8-12-25(13-9-21)45-32(36,37)38)44-18-20-2-4-23(5-3-20)30(43)39-15-14-29(41)42/h2-13,16-17,40H,14-15,18H2,1H3,(H,39,43)(H,41,42).

What are the key properties of 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid has a molecular weight of 632.56 g/mol, XLogP of 7.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).