{[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amino}oxidanyl

• ChemBase ID: 164766
• Molecular Formular: C22H21F3NO
• Molecular Mass: 372.4034496
• Monoisotopic Mass: 372.15752396
• SMILES: c12ccccc1cccc2[C@H](N(CCCc1cccc(c1)C(F)(F)F)[O])C
• Canonical SMILES: [O]N([C@@H](c1cccc2c1cccc2)C)CCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3NO/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26(27)14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16H,6,8,14H2,1H3/t16-/m1/s1
• InChIKey: NUOAWMZKZWNBCA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amino}oxidanyl
• IUPAC Traditional name: {[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amino}oxidanyl
• Synonyms: (αR)-α-Methyl-N-[3-[3-(trifluoromethyl)phenyl)propyl]-1-napthalenemethanamine-N-oxide; Cinacalcet N-Oxide

Database IDs

• PubChem SID: 162258901
• PubChem CID: 71314868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9763355
• LogD (pH = 7.4): 5.9763355
• Log P: 5.9763355
• Molar Refractivity: 100.7602 cm^3
• Polarizability: 39.157906 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C441810

Cinacalcet N-Oxide is the N-Oxide impurity of Cinacalcet (C441800).