3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid

C28H28F3NO4 — CID 155451518

IUPAC3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc(CC(C)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H28F3NO4/c1-17-14-22(36-12-11-20-7-5-4-6-8-20)15-18(2)25(17)26(33)32-24-16-21(13-19(3)27(34)35)9-10-23(24)28(29,30)31/h4-10,14-16,19H,11-13H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyXVWDSYIWEYBNPX-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.46
Rot. Bonds9

About 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid

3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid (PubChem CID 155451518) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid
PubChem CID155451518
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc(CC(C)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H28F3NO4/c1-17-14-22(36-12-11-20-7-5-4-6-8-20)15-18(2)25(17)26(33)32-24-16-21(13-19(3)27(34)35)9-10-23(24)28(29,30)31/h4-10,14-16,19H,11-13H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyXVWDSYIWEYBNPX-UHFFFAOYSA-N
XLogP6.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic 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

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451534
4-[2-(2-fluoro-4-methylphenyl)ethoxy]-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 167140918
N-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-4-[2-(2-fluorophenyl)ethoxy]-2,6-dimethylbenzamide
CID 175747505
3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 175732734
2-chloro-4-(2-phenylethoxy)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 155451593
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
CID 155451798
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478
2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549717
cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155748127
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451853
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid (CID 155451518) is 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid is Cc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc(CC(C)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is XVWDSYIWEYBNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-17-14-22(36-12-11-20-7-5-4-6-8-20)15-18(2)25(17)26(33)32-24-16-21(13-19(3)27(34)35)9-10-23(24)28(29,30)31/h4-10,14-16,19H,11-13H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 499.53 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155451518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).