N-[2-(1H-1,2,4-triazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 165006
• Molecular Formular: C26H22F3N5O
• Molecular Mass: 477.4809896
• Monoisotopic Mass: 477.17764501
• SMILES: c1ccc(c(c1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc2c(c1)CCN(C2)Cc1ncn[nH]1
• Canonical SMILES: O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)CCN(C2)Cc1ncn[nH]1
• InChI: InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
• InChIKey: WNDIAFXQKOHFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,4-triazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: N-[2-(2H-1,2,4-triazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• Synonyms: N3-[2-[2-(4-Methoxyphenyl)ethenyl]-4-quinazolinyl]-N1,N1-dimethyl-1,3-propanediamine Hydrochloride Hydrate; CP-31398 Dihydrochloride Hydrate

Database IDs

• CAS Number: 1217195-61-3
• PubChem SID: 162259139
• PubChem CID: 9826309

CALCULATED PROPERTIES

• Acid pKa: 8.321081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4011297
• LogD (pH = 7.4): 4.7668853
• Log P: 4.7652297
• Molar Refractivity: 131.3548 cm^3
• Polarizability: 48.403946 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C781370

CP-31398 dihyrochloride hydrate is a p53 stabilizer; apoptosis inducer.

REFERENCES

• Greenblatt, M., et al.: Cancer Res., 54, 4855 (1994)
• Takimoto, R., et al.: Cancer Biol. Ther., 1, 47 (1994)
• Demma, J., et al.: J. Biol. Chem., 279, 45887 (1994)
• Xu, J., et al.: Cancer Res., 70, 6566 (1994)