CAS RN: 565171-06-4
3-(2-CHLORO-ACETYLAMINO)-N-(3-TRIFLUOROMETHYL-PHENYL)-BENZAMIDE
- Product code: SSC-164485
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
565171-06-4 / 3-[(2-chloroacetyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
Basic Information
CAS
565171-06-4
Multi CAS
No
Molecular Formula
C16H12CLF3N2O2
Molecular Weight
356.720000
Exact Mass
356.053940
InChI
InChI=1S/C16H12ClF3N2O2/c17-9-14(23)21-12-5-1-3-10(7-12)15(24)22-13-6-2-4-11(8-13)16(18,19)20/h1-8H,9H2,(H,21,23)(H,22,24)
InChIKey
NQICBDPFUAPOJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
85.19
TPSA
58.2
LogP / Solubility
WLOGP
4.14
MLOGP
3.66
XLogP3
3.4
Consensus LogP
3.73
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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