5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide

• ChemBase ID: 224471
• Molecular Formular: C17H20F3N3O3S
• Molecular Mass: 403.4192096
• Monoisotopic Mass: 403.11774718
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H20F3N3O3S/c18-17(19,20)26-11-7-5-10(6-8-11)21-14(24)4-2-1-3-13-15-12(9-27-13)22-16(25)23-15/h5-8,12-13,15H,1-4,9H2,(H,21,24)(H2,22,23,25)/t12-,13-,15-/m0/s1
• InChIKey: WWUDAXRNVWUVSR-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide

Database IDs

• PubChem SID: 164280381
• PubChem CID: 34362325

CALCULATED PROPERTIES

• Acid pKa: 13.352534
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.184837
• LogD (pH = 7.4): 3.1848366
• Log P: 3.184837
• Molar Refractivity: 91.3985 cm^3
• Polarizability: 35.829132 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds