![CAS 1223105-89-2 3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1R,2R)-2-(diMethylaMino)-1,2-diphenylethyl]aMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1223105-89-2.gif)
CAS RN: 1223105-89-2
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1R,2R)-2-(diMethylaMino)-1,2-diphenylethyl]aMino]-3-Cyclobutene-1,2-dione
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260211 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1223105-89-2
- Purity/Analytical Methods: >99.0%
1223105-89-2 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1223105-89-2
Multi CAS
No
Molecular Formula
C28H23F6N3O2
Molecular Weight
547.500000
Exact Mass
547.169446
SMILES
CN(C)[C@H](C1=CC=CC=C1)[C@@H](C2=CC=CC=C2)NC3=C(C(=O)C3=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C28H23F6N3O2/c1-37(2)24(17-11-7-4-8-12-17)21(16-9-5-3-6-10-16)36-23-22(25(38)26(23)39)35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34/h3-15,21,24,35-36H,1-2H3/t21-,24-/m1/s1
InChIKey
SQPFGTYBBLELED-ZJSXRUAMSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
136.76
TPSA
61.44
LogP / Solubility
WLOGP
6.52
MLOGP
5.78
XLogP3
6.4
Consensus LogP
6.23
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
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)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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