CAS RN: 269390-77-4
AAL-993
Product Availability
Choose a grade to view its available package options.
9 package records8 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251110 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS269390-77-4
- Purity/Analytical Methods: >99.0%
269390-77-4 / 2-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
Basic Information
CAS
269390-77-4
Multi CAS
No
Molecular Formula
C20H16F3N3O
Molecular Weight
371.400000
Exact Mass
371.124547
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NCC3=CC=NC=C3
InChI
InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)
InChIKey
BLAFVGLBBOPRLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
97.4
TPSA
54.02
LogP / Solubility
WLOGP
4.96
MLOGP
4.39
XLogP3
4.6
Consensus LogP
4.65
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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