3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid

C32H34F3NO4 — CID 11512346

About 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid

3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid (PubChem CID 11512346) has the molecular formula C32H34F3NO4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid
• PubChem CID: 11512346
• Molecular Formula: C32H34F3NO4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid
• SMILES: CN(CCC(=O)O)C(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C32H34F3NO4/c1-36(20-19-30(37)38)31(39)26-13-17-28(18-14-26)40-29(21-22-5-3-2-4-6-22)25-9-7-23(8-10-25)24-11-15-27(16-12-24)32(33,34)35/h7-18,22,29H,2-6,19-21H2,1H3,(H,37,38)
• InChIKey: HGDCALITCZQSNW-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid?

The IUPAC name of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid (CID 11512346) is 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid?

The InChIKey is HGDCALITCZQSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO4/c1-36(20-19-30(37)38)31(39)26-13-17-28(18-14-26)40-29(21-22-5-3-2-4-6-22)25-9-7-23(8-10-25)24-11-15-27(16-12-24)32(33,34)35/h7-18,22,29H,2-6,19-21H2,1H3,(H,37,38).

What are the key properties of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid?

3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid has a molecular weight of 553.62 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 11512346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).