3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid

C32H26F6N2O5 — CID 162581771

IUPAC3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
SMILESCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C32H26F6N2O5/c1-19(44-25-11-6-22(7-12-25)30(43)39-17-16-29(41)42)28-18-23(20-4-13-26(14-5-20)45-32(36,37)38)8-15-27(28)21-2-9-24(10-3-21)40-31(33,34)35/h2-15,18-19,40H,16-17H2,1H3,(H,39,43)(H,41,42)
InChIKeyRDXPTXGAXZTEIR-UHFFFAOYSA-N
MW632.56 g/mol
LogP8.20
Rot. Bonds11

About 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid (PubChem CID 162581771) has the molecular formula C32H26F6N2O5 and a molecular weight of 632.56 g/mol. Its IUPAC name is 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
PubChem CID162581771
Molecular FormulaC32H26F6N2O5
Molecular Weight632.56 g/mol
Exact Mass632.17
IUPAC Name3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
SMILESCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C32H26F6N2O5/c1-19(44-25-11-6-22(7-12-25)30(43)39-17-16-29(41)42)28-18-23(20-4-13-26(14-5-20)45-32(36,37)38)8-15-27(28)21-2-9-24(10-3-21)40-31(33,34)35/h2-15,18-19,40H,16-17H2,1H3,(H,39,43)(H,41,42)
InChIKeyRDXPTXGAXZTEIR-UHFFFAOYSA-N
XLogP8.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
CID 143297970
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
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-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
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-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 145417723
3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529394
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid (CID 162581771) is 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid is CC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(NC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
The InChIKey is RDXPTXGAXZTEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N2O5/c1-19(44-25-11-6-22(7-12-25)30(43)39-17-16-29(41)42)28-18-23(20-4-13-26(14-5-20)45-32(36,37)38)8-15-27(28)21-2-9-24(10-3-21)40-31(33,34)35/h2-15,18-19,40H,16-17H2,1H3,(H,39,43)(H,41,42).
What are the key properties of 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 632.56 g/mol, XLogP of 8.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 162581771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).