3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid

C27H26F3NO4 — CID 58853567

IUPAC3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccccc2CCNC(=O)c2ccc(C(F)(F)F)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C27H26F3NO4/c1-17-16-22(10-7-19(17)8-12-25(32)33)35-24-6-4-3-5-20(24)13-14-31-26(34)23-11-9-21(15-18(23)2)27(28,29)30/h3-7,9-11,15-16H,8,12-14H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyKHMKEPSQOUPUGB-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.10
Rot. Bonds9

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

3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid (PubChem CID 58853567) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
PubChem CID58853567
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2ccccc2CCNC(=O)c2ccc(C(F)(F)F)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C27H26F3NO4/c1-17-16-22(10-7-19(17)8-12-25(32)33)35-24-6-4-3-5-20(24)13-14-31-26(34)23-11-9-21(15-18(23)2)27(28,29)30/h3-7,9-11,15-16H,8,12-14H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyKHMKEPSQOUPUGB-UHFFFAOYSA-N
XLogP6.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853614
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599
3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
CID 58853540
3-[2-methyl-4-[3-methyl-5-[2-pyridin-2-yloxy-4-(trifluoromethyl)phenoxy]phenoxy]phenyl]propanoic acid
CID 11386886
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853794
4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181
2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
CID 157036898
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 110601493
3-[2-methyl-4-(trifluoromethyl)phenyl]-1-phenylpropan-1-one
CID 102755961

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid (CID 58853567) is 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2ccccc2CCNC(=O)c2ccc(C(F)(F)F)cc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
The InChIKey is KHMKEPSQOUPUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-17-16-22(10-7-19(17)8-12-25(32)33)35-24-6-4-3-5-20(24)13-14-31-26(34)23-11-9-21(15-18(23)2)27(28,29)30/h3-7,9-11,15-16H,8,12-14H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.10, 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-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 58853567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).