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

C26H24F3NO4 — CID 11852851

IUPAC3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C26H24F3NO4/c1-17-2-6-22(19-10-12-23(13-11-19)34-26(27,28)29)16-21(17)9-5-18-3-7-20(8-4-18)25(33)30-15-14-24(31)32/h2-4,6-8,10-13,16H,5,9,14-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyFGOLIUOMBJKBCA-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.55
Rot. Bonds9

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

3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11852851) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11852851
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C26H24F3NO4/c1-17-2-6-22(19-10-12-23(13-11-19)34-26(27,28)29)16-21(17)9-5-18-3-7-20(8-4-18)25(33)30-15-14-24(31)32/h2-4,6-8,10-13,16H,5,9,14-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyFGOLIUOMBJKBCA-UHFFFAOYSA-N
XLogP5.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852849
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142911032
3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 143297952
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
CID 162581771
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (CID 11852851) is 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1CCc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is FGOLIUOMBJKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-17-2-6-22(19-10-12-23(13-11-19)34-26(27,28)29)16-21(17)9-5-18-3-7-20(8-4-18)25(33)30-15-14-24(31)32/h2-4,6-8,10-13,16H,5,9,14-15H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11852851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).