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

C20H20F3NO3 — CID 2856969

IUPAC3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C)cc(CC(CC(=O)O)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20F3NO3/c1-12-6-13(2)8-14(7-12)9-15(10-18(25)26)19(27)24-17-5-3-4-16(11-17)20(21,22)23/h3-8,11,15H,9-10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyLAUQDWZVZQQKMK-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.59
Rot. Bonds6

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

3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 2856969) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID2856969
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C)cc(CC(CC(=O)O)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20F3NO3/c1-12-6-13(2)8-14(7-12)9-15(10-18(25)26)19(27)24-17-5-3-4-16(11-17)20(21,22)23/h3-8,11,15H,9-10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyLAUQDWZVZQQKMK-UHFFFAOYSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.59
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]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 2856969) is 3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is Cc1cc(C)cc(CC(CC(=O)O)C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is LAUQDWZVZQQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-12-6-13(2)8-14(7-12)9-15(10-18(25)26)19(27)24-17-5-3-4-16(11-17)20(21,22)23/h3-8,11,15H,9-10H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
3-[(3,5-dimethylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 379.38 g/mol, XLogP of 4.59, 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]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 2856969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).