N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2,6-difluorobenzamide

• ChemBase ID: 227920
• Molecular Formular: C24H27F2N3O2
• Molecular Mass: 427.4868864
• Monoisotopic Mass: 427.20713356
• SMILES: C(=O)(c1c(F)cccc1F)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1c(F)cccc1F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H27F2N3O2/c25-19-6-3-7-20(26)22(19)24(31)28-18-11-9-16(10-12-18)23(30)27-15-17-5-4-14-29-13-2-1-8-21(17)29/h3,6-7,9-12,17,21H,1-2,4-5,8,13-15H2,(H,27,30)(H,28,31)/t17-,21+/m0/s1
• InChIKey: BZPVUUPMUCBILY-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2,6-difluorobenzamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2,6-difluorobenzamide

Database IDs

• PubChem SID: 164283830
• PubChem CID: 71755039

CALCULATED PROPERTIES

• Acid pKa: 10.071326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49676743
• LogD (pH = 7.4): 1.8314263
• Log P: 3.4586167
• Molar Refractivity: 117.9819 cm^3
• Polarizability: 43.60513 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds