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

C21H22F3NO3 — CID 3111413

IUPAC3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C)cc(CC(C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C(=O)O)c1
InChIInChI=1S/C21H22F3NO3/c1-12-7-13(2)9-15(8-12)10-18(14(3)20(27)28)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)
InChIKeyRFWOUCYBEZXBDI-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.84
Rot. Bonds6

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

3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 3111413) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID3111413
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C)cc(CC(C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C(=O)O)c1
InChIInChI=1S/C21H22F3NO3/c1-12-7-13(2)9-15(8-12)10-18(14(3)20(27)28)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)
InChIKeyRFWOUCYBEZXBDI-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 3111413) is 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is Cc1cc(C)cc(CC(C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C(=O)O)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is RFWOUCYBEZXBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-12-7-13(2)9-15(8-12)10-18(14(3)20(27)28)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 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
3-[(3,5-dimethylphenyl)methyl]-2-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 3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 3111413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).