N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-3-hydroxybenzamide

• ChemBase ID: 165542
• Molecular Formular: C13H8Cl2F2N2O3
• Molecular Mass: 349.1170264
• Monoisotopic Mass: 347.98800393
• SMILES: c1(c(cc(cc1)C(=O)Nc1c(cncc1Cl)Cl)O)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1O)C(=O)Nc1c(Cl)cncc1Cl)F
• InChI: InChI=1S/C13H8Cl2F2N2O3/c14-7-4-18-5-8(15)11(7)19-12(21)6-1-2-10(9(20)3-6)22-13(16)17/h1-5,13,20H,(H,18,19,21)
• InChIKey: GZHTYXYJBZYTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-3-hydroxybenzamide
• IUPAC Traditional name: N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-3-hydroxybenzamide
• Synonyms: 3-(Hydroxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide; 3-O-Decyclopropyl Roflumilast

Database IDs

• PubChem SID: 162259675
• PubChem CID: 66777253

CALCULATED PROPERTIES

• Acid pKa: 8.11999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5197046
• LogD (pH = 7.4): 3.4479094
• Log P: 3.5210693
• Molar Refractivity: 77.4972 cm^3
• Polarizability: 28.761469 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D226960

O-Decyclopropyl Roflumilast is an impurity of Roflumilast (R639700).