2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

C25H24F3NO4 — CID 23132795

IUPAC2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCC(C)C(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO4/c1-15(2)24(3,23(31)32)29-22(30)20-13-10-17-6-4-5-7-19(17)21(20)33-14-16-8-11-18(12-9-16)25(26,27)28/h4-13,15H,14H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyHINWFKWNUJGWAS-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.67
Rot. Bonds7

About 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 23132795) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID23132795
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Name2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCC(C)C(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO4/c1-15(2)24(3,23(31)32)29-22(30)20-13-10-17-6-4-5-7-19(17)21(20)33-14-16-8-11-18(12-9-16)25(26,27)28/h4-13,15H,14H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyHINWFKWNUJGWAS-UHFFFAOYSA-N
XLogP5.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (CID 23132795) is 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is CC(C)C(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The InChIKey is HINWFKWNUJGWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-15(2)24(3,23(31)32)29-22(30)20-13-10-17-6-4-5-7-19(17)21(20)33-14-16-8-11-18(12-9-16)25(26,27)28/h4-13,15H,14H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 459.46 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 23132795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).