(3R)-3-{[4-(trifluoromethyl)phenyl]amino}pentanamide

• ChemBase ID: 179115
• Molecular Formular: C12H15F3N2O
• Molecular Mass: 260.2555096
• Monoisotopic Mass: 260.11364777
• SMILES: c1c(ccc(c1)C(F)(F)F)N[C@H](CC)CC(=O)N
• Canonical SMILES: CC[C@@H](Nc1ccc(cc1)C(F)(F)F)CC(=O)N
• InChI: InChI=1S/C12H15F3N2O/c1-2-9(7-11(16)18)17-10-5-3-8(4-6-10)12(13,14)15/h3-6,9,17H,2,7H2,1H3,(H2,16,18)/t9-/m1/s1
• InChIKey: RZSARXINBOJSRD-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[4-(trifluoromethyl)phenyl]amino}pentanamide
• IUPAC Traditional name: (3R)-3-{[4-(trifluoromethyl)phenyl]amino}pentanamide
• Synonyms: (R)-3-[[4-(Trifluoromethyl)phenyl]amino]pentanamide; (3R)-3-[[4-(trifluoromethyl)phenyl]amino]pentanamide; (3R)-3-[(4-Trifluoromethylphenyl)amino]pentanamide

Database IDs

• CAS Number: 667937-05-5
• PubChem SID: 164235025
• PubChem CID: 9899903

CALCULATED PROPERTIES

• Acid pKa: 14.629863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1185327
• LogD (pH = 7.4): 2.1703212
• Log P: 2.1710234
• Molar Refractivity: 63.7745 cm^3
• Polarizability: 23.01847 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T792040

Torcetrapib intermediate.

REFERENCES

• Kollonitsch, J., et al.: Nature., 346 (1955)