3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

C19H18F3NO3 — CID 3687016

IUPAC3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO3/c1-12-5-7-13(8-6-12)9-14(10-17(24)25)18(26)23-16-4-2-3-15(11-16)19(20,21)22/h2-8,11,14H,9-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyZSSHRUJUTAIOLP-UHFFFAOYSA-N
MW365.35 g/mol
LogP4.29
Rot. Bonds6

About 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 3687016) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID3687016
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO3/c1-12-5-7-13(8-6-12)9-14(10-17(24)25)18(26)23-16-4-2-3-15(11-16)19(20,21)22/h2-8,11,14H,9-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyZSSHRUJUTAIOLP-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 3687016) is 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is Cc1ccc(CC(CC(=O)O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is ZSSHRUJUTAIOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-12-5-7-13(8-6-12)9-14(10-17(24)25)18(26)23-16-4-2-3-15(11-16)19(20,21)22/h2-8,11,14H,9-10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 365.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 3687016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).