![CAS 1314796-00-3 (S)-2-(4-(1,8-Naphthyridin-2-yl)phenyl)-N-(1-(4’-fluoro-3’-(trifluoromethyl)-[1,1’-biphenyl]-4-yl)ethyl)acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1314796-00-3.gif)
CAS RN: 1314796-00-3
(S)-2-(4-(1,8-Naphthyridin-2-yl)phenyl)-N-(1-(4’-fluoro-3’-(trifluoromethyl)-[1,1’-biphenyl]-4-yl)ethyl)acetamide
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: SSC-038482
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: 0.05g
- 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 |
|---|---|---|---|---|
| 0.05g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1314796-00-3 / N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide
Basic Information
CAS
1314796-00-3
Multi CAS
No
Molecular Formula
C31H23F4N3O
Molecular Weight
529.500000
Exact Mass
529.177725
SMILES
C[C@@H](C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(F)(F)F)NC(=O)CC3=CC=C(C=C3)C4=NC5=C(C=CC=N5)C=C4
InChI
InChI=1S/C31H23F4N3O/c1-19(21-8-10-22(11-9-21)25-12-14-27(32)26(18-25)31(33,34)35)37-29(39)17-20-4-6-23(7-5-20)28-15-13-24-3-2-16-36-30(24)38-28/h2-16,18-19H,17H2,1H3,(H,37,39)/t19-/m0/s1
InChIKey
SSQLYMLUWZAJTK-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
28
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.07
TPSA
54.88
LogP / Solubility
WLOGP
7.54
MLOGP
6.68
XLogP3
6.8
Consensus LogP
7.01
Log S (ESOL)
-8.01
Class (ESOL)
Insoluble
Log S (Ali)
-9.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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