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

• ChemBase ID: 208006
• Molecular Formular: C23H34ClFN4O3
• Molecular Mass: 468.9924632
• Monoisotopic Mass: 468.23034687
• SMILES: N(C(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)[C@H](C(=O)NCc1ccc(F)cc1)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C.Cl
• InChI: InChI=1S/C23H33FN4O3.ClH/c1-15(2)20(22(30)26-14-16-5-7-18(24)8-6-16)27-21(29)17-9-12-28(13-10-17)23(31)19-4-3-11-25-19;/h5-8,15,17,19-20,25H,3-4,9-14H2,1-2H3,(H,26,30)(H,27,29);1H/t19-,20-;/m0./s1
• InChIKey: CSHHFHWASMIVBD-FKLPMGAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263916
• PubChem CID: 44666125

CALCULATED PROPERTIES

• Acid pKa: 12.214692
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.955693
• LogD (pH = 7.4): -1.1068496
• Log P: 1.2512635
• Molar Refractivity: 115.9027 cm^3
• Polarizability: 45.021667 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds