(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 5071
• Molecular Formular: C19H18F3N3O6
• Molecular Mass: 441.3579296
• Monoisotopic Mass: 441.11476997
• SMILES: CC(=O)Nc1ccc(cc1)OCC(O)(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OCC(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
• InChI: InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
• InChIKey: YVXVTLGIDOACBJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: andarine
• Synonyms: (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide; Andarine

Database IDs

• CAS Number: 401900-40-1
• PubChem SID: 99443894; 160968502
• PubChem CID: 9824562
• CHEMBL: 125236
• Chemspider ID: 8000309
• DrugBank ID: DB07423
• Wikipedia Title: Andarine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77173
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7380228
• LogD (pH = 7.4): 2.7380052
• Log P: 2.738023
• Molar Refractivity: 105.7954 cm^3
• Polarizability: 37.89809 Å^3
• Polar Surface Area: 133.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.61
• LOG S: -5.61
• Solubility (Water): 1.09e-03 g/l

PROPERTIES

Pharmacology Properties

• Legal Status: Investigational new drug

DETAILS

DrugBank - DB07423

Drug information: experimental