(2S)-N-(4-fluorophenyl)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride

• ChemBase ID: 210230
• Molecular Formular: C26H32ClFN4O3
• Molecular Mass: 503.0086832
• Monoisotopic Mass: 502.2146968
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)Cc2ccccc2)CC1)[C@H]1NCCC1.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C26H31FN4O3.ClH/c27-20-8-10-21(11-9-20)29-25(33)23(17-18-5-2-1-3-6-18)30-24(32)19-12-15-31(16-13-19)26(34)22-7-4-14-28-22;/h1-3,5-6,8-11,19,22-23,28H,4,7,12-17H2,(H,29,33)(H,30,32);1H/t22-,23-;/m0./s1
• InChIKey: IVWZAEPGPMFUQF-SJEIDVEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-fluorophenyl)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride
• IUPAC Traditional name: (2S)-N-(4-fluorophenyl)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride

Database IDs

• PubChem SID: 164266140
• PubChem CID: 44666365

CALCULATED PROPERTIES

• Acid pKa: 12.079182
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.893761
• LogD (pH = 7.4): -0.044871207
• Log P: 2.31319
• Molar Refractivity: 128.4719 cm^3
• Polarizability: 49.060066 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds