N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-6-carboxamide

• ChemBase ID: 226733
• Molecular Formular: C19H23F3N4O
• Molecular Mass: 380.4073296
• Monoisotopic Mass: 380.18239604
• SMILES: c1(nc2c([nH]1)cc(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(n2)C(F)(F)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H23F3N4O/c20-19(21,22)18-24-14-7-6-12(10-15(14)25-18)17(27)23-11-13-4-3-9-26-8-2-1-5-16(13)26/h6-7,10,13,16H,1-5,8-9,11H2,(H,23,27)(H,24,25)/t13-,16+/m0/s1
• InChIKey: LRGXBACMFBZHTC-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-6-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(trifluoromethyl)-3H-1,3-benzodiazole-5-carboxamide

Database IDs

• PubChem SID: 164282643
• PubChem CID: 71753887

CALCULATED PROPERTIES

• Acid pKa: 7.9023113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3380512
• LogD (pH = 7.4): 0.9066813
• Log P: 1.7330506
• Molar Refractivity: 96.377 cm^3
• Polarizability: 36.976597 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds