2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid

C23H21F3N2O6 — CID 57019043

IUPAC2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C23H21F3N2O6/c1-22(2,3)18(21(32)33)28(15-10-6-7-11-16(15)34-23(24,25)26)17(29)12-27-19(30)13-8-4-5-9-14(13)20(27)31/h4-11,18H,12H2,1-3H3,(H,32,33)
InChIKeyWZVWROYOKRADCI-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.71
Rot. Bonds6

About 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid

2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid (PubChem CID 57019043) has the molecular formula C23H21F3N2O6 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid
PubChem CID57019043
Molecular FormulaC23H21F3N2O6
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C23H21F3N2O6/c1-22(2,3)18(21(32)33)28(15-10-6-7-11-16(15)34-23(24,25)26)17(29)12-27-19(30)13-8-4-5-9-14(13)20(27)31/h4-11,18H,12H2,1-3H3,(H,32,33)
InChIKeyWZVWROYOKRADCI-UHFFFAOYSA-N
XLogP3.71
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic 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-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 67782373
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methoxyanilino)acetate
CID 19001966
tert-butyl-[2-(trifluoromethoxy)phenyl]carbamic acid
CID 154035668
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)acetamide
CID 12678095
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate
CID 19001926
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
N-benzhydryl-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 8918958
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-phenylacetamide
CID 884073
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methylanilino)acetate
CID 19001995
2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methylanilino)acetic acid
CID 67782299
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid (CID 57019043) is 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid?
The InChIKey is WZVWROYOKRADCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O6/c1-22(2,3)18(21(32)33)28(15-10-6-7-11-16(15)34-23(24,25)26)17(29)12-27-19(30)13-8-4-5-9-14(13)20(27)31/h4-11,18H,12H2,1-3H3,(H,32,33).
What are the key properties of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid?
2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid has a molecular weight of 478.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-(trifluoromethoxy)anilino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 57019043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).