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[ CAS No. 128625-52-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 128625-52-5
Chemical Structure| 128625-52-5
Structure of 128625-52-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 128625-52-5 ]

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Product Details of [ 128625-52-5 ]

CAS No. :128625-52-5 MDL No. :MFCD00077411
Formula : C18H28F6N6OP2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VIAFLMPQBHAMLI-UHFFFAOYSA-N
M.W : 520.39 Pubchem ID :2724699
Synonyms :

Calculated chemistry of [ 128625-52-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 12.0
Num. H-bond donors : 0.0
Molar Refractivity : 129.54
TPSA : 76.84 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.81
Log Po/w (WLOGP) : 7.59
Log Po/w (MLOGP) : 4.06
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 3.67

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.23
Solubility : 0.0000307 mg/ml ; 0.0000000591 mol/l
Class : Poorly soluble
Log S (Ali) : -8.23
Solubility : 0.00000305 mg/ml ; 0.0000000059 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.742 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.61

Safety of [ 128625-52-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 128625-52-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 128625-52-5 ]

[ 128625-52-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 35700-40-4 ]
  • [ 128625-52-5 ]
  • [ 4490-81-7 ]
  • [ 196799-45-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; dmap; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; EXAMPLE 206 STR276 2,3-Dihydrobenzofuran-7-carboxaldehyde A solution of 2,3-dihydrobenzofuran-7-carboxylic acid (1.0 g, 6.09 mmol, 1.0 equiv.), dimethylmethoxyamine hydrochloride (654 mg, 6.7 mmol, 1.1 equiv.), diisopropylethylamine (DIEA) (2.35 ml, 13.4 mmol, 2.2 equiv.), benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate (PyBOP) (3.48 g, 6.7 mmol, 1.1 equiv.) and 4-dimethylaminopyridine (DMAP) (74 mg, 0.67 mmol, 0.1 equiv.) in anhydrous THF (20 ml) was stirred for 18 hr under argon. The reaction mixture was then diluted with EtOAc (100 ml) and washed with aqueous sat. NaHCO3 (2*150 ml) and aqueous 1N HCl (2*150 ml), the oragnic layer was dried over MgSO4, filtered and solvent removed. yield: 1.06 mg, 84%. LS-MS calcd 207, found 208.
  • 2
  • (Z)-4-(1,4,4,4-tetra-fluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)-2-(trifluoromethyl)benzoic acid [ No CAS ]
  • [ 128625-52-5 ]
  • [ 1171331-39-7 ]
  • (Z)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-4-(1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)-2-(trifluoromethyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; Example 13 Preparation of (Z)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-4-(1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)-2-(trifluoromethyl)benzamide (F1) To a 25 mL vial was added (Z)-4-(1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)-2-(trifluoromethyl)benzoic acid (C2) (0.105 g, 0.210 mmol) and dichloromethane (4 mL) to give a yellow solution. 2-Amino-N-(2,2,2-trifluoroethyl)acetamide hydrochloride (0.0610 g, 0.320 mmol) and benzotriazol-1-yl-oxytripyrrolidinophosphonium hexafluorophosphate (0.165 g, 0.320 mmol) were then added. Triethylamine (0.120 mL, 0.850 mmol) was added and the reaction mixture was stirred at room temperature overnight. The reaction mixture was then concentrated and purified by flash column chromatography providing the title compound as a yellow gum (0.105 g, 74%). The following compounds were prepared according to the procedures disclosed in Example 13:
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