BMS 795311 - ≥98%(HPLC) , CAS No.939390-99-5

CAS: 939390-99-5 Cat. No.: B288665 Molecular Weight: 671.52

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(1R)-1-[3-(Cyclopropyloxy)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[(1R)-1-[3-(Cyclopropyloxy)-4-fluorophenyl]-1-[3-fluoro-5-(1, 1, 2, 2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent cholesteryl ester transfer protein (CETP) inhibitor (IC50= 4 nM in an enzyme-based scintillation proximity assay). Inhibits cholesteryl ester transfer and increases HDL-C levelsin vivo. Orally bioavailable.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CC1OC2=C(C=CC(=C2)C(CC3=CC=CC=C3)(C4=CC(=CC(=C4)F)OC(C(F)F)(F)F)NC(=O)C5=CC(=C(C=C5)F)C(F)(F)F)F
• IUPAC Name: N-[(1R)-1-(3-cyclopropyloxy-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• InChIKey: UBJMOTPQBCKENW-WJOKGBTCSA-N
• INCHI: 1S/C33H23F10NO3/c34-22-13-21(14-24(16-22)47-33(42,43)30(37)38)31(17-18-4-2-1-3-5-18,20-7-11-27(36)28(15-20)46-23-8-9-23)44-29(45)19-6-10-26(35)25(12-19)32(39,40)41/h1-7,10-16,23,30H,8-9,17H2,(H,44,45)/t31-/m1/s1
• Isomeric SMILES: C1CC1OC2=C(C=CC(=C2)[C@](CC3=CC=CC=C3)(C4=CC(=CC(=C4)F)OC(C(F)F)(F)F)NC(=O)C5=CC(=C(C=C5)F)C(F)(F)F)F
• Molecular Weight: 671.52
• Reaxy-Rn: 46966653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46966653&ln=

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 67.15, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 67.15, Max Conc. mM: 100
• Molecular Weight: 671.500 g/mol
• XLogP3: 9.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 671.152 Da
• Monoisotopic Mass: 671.152 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1