N-(3-chloropyridin-4-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide

• ChemBase ID: 165531
• Molecular Formular: C17H15ClF2N2O3
• Molecular Mass: 368.7624064
• Monoisotopic Mass: 368.07392647
• SMILES: c1(c(cc(cc1)C(=O)Nc1c(cncc1)Cl)OCC1CC1)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1ccncc1Cl)F
• InChI: InChI=1S/C17H15ClF2N2O3/c18-12-8-21-6-5-13(12)22-16(23)11-3-4-14(25-17(19)20)15(7-11)24-9-10-1-2-10/h3-8,10,17H,1-2,9H2,(H,21,22,23)
• InChIKey: DFBMFKHZZINXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloropyridin-4-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
• IUPAC Traditional name: N-(3-chloropyridin-4-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
• Synonyms: N-(3-Chloropyridin-4-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide; 5-Dechloro Roflumilast

Database IDs

• PubChem SID: 162259664
• PubChem CID: 71315251

CALCULATED PROPERTIES

• Acid pKa: 9.432504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.830543
• LogD (pH = 7.4): 3.8393543
• Log P: 3.8434958
• Molar Refractivity: 89.1167 cm^3
• Polarizability: 33.366802 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D226600

5-Dechloro Roflumilast is an impurity of Roflumilast (R639700).