![CAS 1404088-26-1 N-[(9R)-6′-Methoxycinchonan-9-yl]-4-(trifluoroMethyl)-1,2-BenzenediaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1404088-26-1.gif)
CAS RN: 1404088-26-1
N-[(9R)-6′-Methoxycinchonan-9-yl]-4-(trifluoroMethyl)-1,2-BenzenediaMine
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.20250120 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1404088-26-1
- Purity/Analytical Methods: >99.0%
1404088-26-1 / 1-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
Basic Information
CAS
1404088-26-1
Multi CAS
No
Molecular Formula
C27H29F3N4O
Molecular Weight
482.500000
Exact Mass
482.229346
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC5=C(C=C(C=C5)C(F)(F)F)N
InChI
InChI=1S/C27H29F3N4O/c1-3-16-15-34-11-9-17(16)12-25(34)26(33-24-6-4-18(13-22(24)31)27(28,29)30)20-8-10-32-23-7-5-19(35-2)14-21(20)23/h3-8,10,13-14,16-17,25-26,33H,1,9,11-12,15,31H2,2H3/t16-,17-,25+,26+/m0/s1
InChIKey
KNBIWYLGRBONHL-ZRJNXXGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
132.29
TPSA
63.41
LogP / Solubility
WLOGP
5.89
MLOGP
5.22
XLogP3
5.4
Consensus LogP
5.5
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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