![CAS 845614-11-1 [4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/845614-11-1.gif)
CAS RN: 845614-11-1
[4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanone
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS845614-11-1
- Purity/Analytical Methods: >99.0%
845614-11-1 / [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
Basic Information
CAS
845614-11-1
Multi CAS
Yes
Molecular Formula
C21F7H20N3O4S
Molecular Weight
543.500000
Exact Mass
543.106274
InChI
InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
InChIKey
YUUGYIUSCYNSQR-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
113.01
TPSA
79.81
LogP / Solubility
WLOGP
3.94
MLOGP
3.5
XLogP3
4
Consensus LogP
3.81
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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