![CAS 1788071-27-1 Benzamide, 4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-piperidinyl]methoxy]-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1788071-27-1.gif)
CAS RN: 1788071-27-1
Benzamide, 4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-piperidinyl]methoxy]-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)-
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1788071-27-1
- Purity/Analytical Methods: >99.0%
1788071-27-1 / 4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
Basic Information
CAS
1788071-27-1
Multi CAS
No
Molecular Formula
C25H27ClF4N2O4S
Molecular Weight
563.000000
Exact Mass
562.131619
SMILES
CS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)C2CC2)OCC3CCN(CC3)CC4=C(C=CC(=C4)C(F)(F)F)Cl)F
InChI
InChI=1S/C25H27ClF4N2O4S/c1-37(34,35)31-24(33)20-11-19(16-2-3-16)23(12-22(20)27)36-14-15-6-8-32(9-7-15)13-17-10-18(25(28,29)30)4-5-21(17)26/h4-5,10-12,15-16H,2-3,6-9,13-14H2,1H3,(H,31,33)
InChIKey
KYBPOTYVFWNSGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
130.64
TPSA
75.71
LogP / Solubility
WLOGP
5.36
MLOGP
4.76
XLogP3
5.5
Consensus LogP
5.21
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5
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