3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C32H37F3N2O4 — CID 11685589

About 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 11685589) has the molecular formula C32H37F3N2O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 11685589
• Molecular Formula: C32H37F3N2O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.27
• IUPAC Name: 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C32H37F3N2O4/c1-3-4-5-6-7-18-36-31(40)37(2)27-13-9-11-25(21-27)28-16-14-23(15-17-30(38)39)20-29(28)41-22-24-10-8-12-26(19-24)32(33,34)35/h8-14,16,19-21H,3-7,15,17-18,22H2,1-2H3,(H,36,40)(H,38,39)
• InChIKey: WYTHMMHKLMGMJK-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 11685589) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is WYTHMMHKLMGMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4/c1-3-4-5-6-7-18-36-31(40)37(2)27-13-9-11-25(21-27)28-16-14-23(15-17-30(38)39)20-29(28)41-22-24-10-8-12-26(19-24)32(33,34)35/h8-14,16,19-21H,3-7,15,17-18,22H2,1-2H3,(H,36,40)(H,38,39).

What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 570.65 g/mol, XLogP of 8.08, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11685589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).