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

C31H26F3NO4 — CID 71053670

IUPAC3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C31H26F3NO4/c1-20-2-6-23(7-3-20)28-15-12-25(22-10-13-27(14-11-22)39-31(32,33)34)19-26(28)18-21-4-8-24(9-5-21)30(38)35-17-16-29(36)37/h2-15,19H,16-18H2,1H3,(H,35,38)(H,36,37)
InChIKeyPWZCTCBJXAVYCG-UHFFFAOYSA-N
MW533.55 g/mol
LogP7.02
Rot. Bonds9

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

3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid (PubChem CID 71053670) has the molecular formula C31H26F3NO4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
PubChem CID71053670
Molecular FormulaC31H26F3NO4
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Name3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C31H26F3NO4/c1-20-2-6-23(7-3-20)28-15-12-25(22-10-13-27(14-11-22)39-31(32,33)34)19-26(28)18-21-4-8-24(9-5-21)30(38)35-17-16-29(36)37/h2-15,19H,16-18H2,1H3,(H,35,38)(H,36,37)
InChIKeyPWZCTCBJXAVYCG-UHFFFAOYSA-N
XLogP7.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
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-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
CID 162581771
3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852849
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-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 145417723
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142911032

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid (CID 71053670) is 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is PWZCTCBJXAVYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO4/c1-20-2-6-23(7-3-20)28-15-12-25(22-10-13-27(14-11-22)39-31(32,33)34)19-26(28)18-21-4-8-24(9-5-21)30(38)35-17-16-29(36)37/h2-15,19H,16-18H2,1H3,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 533.55 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71053670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).