{[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyrimidin-2-yl)methyl]amine

• ChemBase ID: 127378
• Molecular Formular: C19H21ClF2N4O
• Molecular Mass: 394.8460464
• Monoisotopic Mass: 394.13719543
• SMILES: Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1cc(Cl)c(cc1)F
• Canonical SMILES: Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
• InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyrimidin-2-yl)methyl]amine
• IUPAC Traditional name: {[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl}[(5-methylpyrimidin-2-yl)methyl]amine
• Synonyms: F-15,599

Database IDs

• CAS Number: ?
• PubChem SID: 162221699
• PubChem CID: 11741361; ?
• Wikipedia Title: F-15,599

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6023903
• LogD (pH = 7.4): 2.2927063
• Log P: 2.314905
• Molar Refractivity: 100.426 cm^3
• Polarizability: 37.779205 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled