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

C24H22F3NO4 — CID 11546758

IUPAC2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H22F3NO4/c1-3-23(2,22(30)31)28-21(29)19-13-10-16-6-4-5-7-18(16)20(19)32-14-15-8-11-17(12-9-15)24(25,26)27/h4-13H,3,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOEJKDCQYKDCTBJ-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.42
Rot. Bonds7

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

2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 11546758) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID11546758
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H22F3NO4/c1-3-23(2,22(30)31)28-21(29)19-13-10-16-6-4-5-7-18(16)20(19)32-14-15-8-11-17(12-9-15)24(25,26)27/h4-13H,3,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOEJKDCQYKDCTBJ-UHFFFAOYSA-N
XLogP5.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-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-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (CID 11546758) is 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The InChIKey is OEJKDCQYKDCTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-3-23(2,22(30)31)28-21(29)19-13-10-16-6-4-5-7-18(16)20(19)32-14-15-8-11-17(12-9-15)24(25,26)27/h4-13H,3,14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 445.44 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11546758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).