3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid

C26H24F3NO4 — CID 58853811

IUPAC3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(C(=O)NCCc3cccc(C(F)(F)F)c3)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H24F3NO4/c1-17-14-23(10-8-19(17)9-11-24(31)32)34-22-7-3-5-20(16-22)25(33)30-13-12-18-4-2-6-21(15-18)26(27,28)29/h2-8,10,14-16H,9,11-13H2,1H3,(H,30,33)(H,31,32)
InChIKeyUNKFDKFODPNBQC-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.80
Rot. Bonds9

About 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid

3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid (PubChem CID 58853811) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
PubChem CID58853811
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(C(=O)NCCc3cccc(C(F)(F)F)c3)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H24F3NO4/c1-17-14-23(10-8-19(17)9-11-24(31)32)34-22-7-3-5-20(16-22)25(33)30-13-12-18-4-2-6-21(15-18)26(27,28)29/h2-8,10,14-16H,9,11-13H2,1H3,(H,30,33)(H,31,32)
InChIKeyUNKFDKFODPNBQC-UHFFFAOYSA-N
XLogP5.80
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 ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
CID 58853540
3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853794
3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853614
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 58853567
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid
CID 142256753
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599
N-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 46652635
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid (CID 58853811) is 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2cccc(C(=O)NCCc3cccc(C(F)(F)F)c3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid?
The InChIKey is UNKFDKFODPNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-17-14-23(10-8-19(17)9-11-24(31)32)34-22-7-3-5-20(16-22)25(33)30-13-12-18-4-2-6-21(15-18)26(27,28)29/h2-8,10,14-16H,9,11-13H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 58853811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).