2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

C21H22F3NO3 — CID 6620609

IUPAC2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C)cc(CC(C(=O)O)C(C)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3NO3/c1-12-7-13(2)9-15(8-12)10-18(20(27)28)14(3)19(26)25-17-6-4-5-16(11-17)21(22,23)24/h4-9,11,14,18H,10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyLRIUCVQDZOCJSG-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.84
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 6620609) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID6620609
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C)cc(CC(C(=O)O)C(C)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3NO3/c1-12-7-13(2)9-15(8-12)10-18(20(27)28)14(3)19(26)25-17-6-4-5-16(11-17)21(22,23)24/h4-9,11,14,18H,10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyLRIUCVQDZOCJSG-UHFFFAOYSA-N
XLogP4.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic 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

2-[(2,6-Dimethylphenyl]amino]phenylacetic acid
CID 14762941
3-({[3-(Trifluoromethyl)phenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
4-[3,5-Di(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 2797755
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075
2-Benzyl-N-(4-fluoro-phenyl)-succinamic acid
CID 3133541
2-[(2-Fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856339
2-[(4-Biphenylylamino)carbonyl]cyclohexanecarboxylic acid
CID 2883992
2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid
CID 58288245
3-(Phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883110
4-Anilino-2-benzyl-4-oxobutanoic acid
CID 4521468

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 6620609) is 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is Cc1cc(C)cc(CC(C(=O)O)C(C)C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is LRIUCVQDZOCJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-12-7-13(2)9-15(8-12)10-18(20(27)28)14(3)19(26)25-17-6-4-5-16(11-17)21(22,23)24/h4-9,11,14,18H,10H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 393.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 6620609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).