3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid

C26H23F4NO3 — CID 11852647

IUPAC3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
SMILESCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C26H23F4NO3/c1-16(14-17-2-4-19(5-3-17)25(34)31-13-12-24(32)33)22-15-20(8-11-23(22)27)18-6-9-21(10-7-18)26(28,29)30/h2-11,15-16H,12-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyIVMAXQVTMPLFJZ-UHFFFAOYSA-N
MW473.47 g/mol
LogP6.06
Rot. Bonds8

About 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid (PubChem CID 11852647) has the molecular formula C26H23F4NO3 and a molecular weight of 473.47 g/mol. Its IUPAC name is 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
PubChem CID11852647
Molecular FormulaC26H23F4NO3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC Name3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
SMILESCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C26H23F4NO3/c1-16(14-17-2-4-19(5-3-17)25(34)31-13-12-24(32)33)22-15-20(8-11-23(22)27)18-6-9-21(10-7-18)26(28,29)30/h2-11,15-16H,12-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyIVMAXQVTMPLFJZ-UHFFFAOYSA-N
XLogP6.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263848
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-[[1-propoxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224290
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224596
3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 174536966
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid (CID 11852647) is 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid is CC(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1F.
What is the InChIKey of 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
The InChIKey is IVMAXQVTMPLFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO3/c1-16(14-17-2-4-19(5-3-17)25(34)31-13-12-24(32)33)22-15-20(8-11-23(22)27)18-6-9-21(10-7-18)26(28,29)30/h2-11,15-16H,12-14H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 473.47 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11852647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).