![CAS 465514-39-0 1-[4-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]-4-PIPERIDINECARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/465514-39-0.gif)
CAS RN: 465514-39-0
1-[4-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]-4-PIPERIDINECARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250415 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS465514-39-0
- Purity/Analytical Methods: >99.0%
465514-39-0 / 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
Basic Information
CAS
465514-39-0
Multi CAS
No
Molecular Formula
C11F3H12N3O2
Molecular Weight
275.230000
Exact Mass
275.088161
InChI
InChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-4-15-10(16-8)17-5-2-7(3-6-17)9(18)19/h1,4,7H,2-3,5-6H2,(H,18,19)
InChIKey
QYAIISDWPUEPHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.61
TPSA
66.32
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.6
Consensus LogP
1.66
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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