![CAS 701977-09-5 N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide( MK 0364) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/701977-09-5.gif)
CAS RN: 701977-09-5
N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide( MK 0364)
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS701977-09-5
- Purity/Analytical Methods: >99.0%
701977-09-5 / N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
Basic Information
CAS
701977-09-5
Multi CAS
Yes
Molecular Formula
C27H25CLF3N3O2
Molecular Weight
516.000000
Exact Mass
515.158739
InChI
InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
InChIKey
QLYKJCMUNUWAGO-GAJHUEQPSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
130.6
TPSA
75.01
LogP / Solubility
WLOGP
6.31
MLOGP
5.59
XLogP3
6.5
Consensus LogP
6.13
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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