(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 5870
• Molecular Formular: C19H18F2N2O
• Molecular Mass: 328.3558264
• Monoisotopic Mass: 328.13871965
• SMILES: c1(cc(c(cc1)F)C1=C[C@H](N(C1)C(=O)N(C)C)c1ccccc1)F
• Canonical SMILES: Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C)C)c1ccccc1)F
• InChI: InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
• InChIKey: WFFMEXQHWXEKBV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
• Synonyms: (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE

Database IDs

• PubChem SID: 160969297; 99444717
• PubChem CID: 11840968

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4721038
• LogD (pH = 7.4): 3.4721038
• Log P: 3.4721038
• Molar Refractivity: 90.1716 cm^3
• Polarizability: 33.582314 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -3.81
• Solubility (Water): 5.13e-02 g/l

DETAILS

DrugBank - DB08246

Drug information: experimental