CAS RN: 226249-16-7
(R)-N-(2-oxo-2-(pyrrolidin-3-ylaMino)-ethyl)-3-(trifluoroMethyl)benzaMide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260613 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS226249-16-7
- Purity/Analytical Methods: >99.0%
226249-16-7 / N-[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]-3-(trifluoromethyl)benzamide
Basic Information
CAS
226249-16-7
Multi CAS
No
Molecular Formula
C14H16F3N3O2
Molecular Weight
315.290000
Exact Mass
315.119461
SMILES
C1CNCC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C14H16F3N3O2/c15-14(16,17)10-3-1-2-9(6-10)13(22)19-8-12(21)20-11-4-5-18-7-11/h1-3,6,11,18H,4-5,7-8H2,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKey
HPILSJVIWVODDZ-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
73.19
TPSA
70.23
LogP / Solubility
WLOGP
0.91
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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