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

• ChemBase ID: 154755
• Molecular Formular: C26H26F3N5O3
• Molecular Mass: 513.5115496
• Monoisotopic Mass: 513.19877438
• SMILES: c1ccc(c(c1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc2c(c1)CCN(C2)Cc1[nH]ncn1.O.O
• Canonical SMILES: O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)CCN(C2)Cc1ncn[nH]1.O.O
• InChI: InChI=1S/C26H22F3N5O.2H2O/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);2*1H2
• InChIKey: QCUKFGSPPGIYIX-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 dihydrate
• IUPAC Traditional name: N-[2-(2H-1,2,4-triazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide dihydrate
• Synonyms: 4′-Trifluoromethyl-biphenyl-2-carboxylic acid [2-(2H-[1,2,4]triazol-3-ylmethyl)-1,2,3,4-tetrahydro-isoquinolin-6-yl]amide dihydrate; CP-346086 dihydrate

Database IDs

• CAS Number: 186390-48-7(anhydrous)
• MDL Number: MFCD17215966
• PubChem SID: 162248893
• PubChem CID: 51371261

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: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white to beige powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Hazard statements: H413
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C26H22F3N5O · 2H2O

DETAILS

Sigma Aldrich - PZ0103

Biochem/physiol Actions
CP-346086 is microsomal triglyceride transfer protein (MTP, MTTP) inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.