![CAS 887148-69-8 BenzaMide, N-[(1S)-1-cyano-2-[5-cyano-2-(trifluoroMethyl)phenoxy]-1-Methylethyl]-4-[(trifluoroMethyl)thio]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887148-69-8.gif)
CAS RN: 887148-69-8
BenzaMide, N-[(1S)-1-cyano-2-[5-cyano-2-(trifluoroMethyl)phenoxy]-1-Methylethyl]-4-[(trifluoroMethyl)thio]-
Product Availability
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5 package records4 with current stock2 grade groups
- Product code: starshine_CAS887148-69-8
- Purity/Analytical Methods: >99.0%
887148-69-8 / N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
Basic Information
CAS
887148-69-8
Multi CAS
Yes
Molecular Formula
C20F6H13N3O2S
Molecular Weight
473.400000
Exact Mass
473.063267
InChI
InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)
InChIKey
WTERNLDOAPYGJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.49
TPSA
85.91
LogP / Solubility
WLOGP
5.28
MLOGP
4.68
XLogP3
5.2
Consensus LogP
5.05
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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