![CAS 1312991-08-4 3-[[(1S,2S)-2-(1-piperidinyl)cyclohexyl]aMino]-4-[[4-(trifluoroMethyl)phenyl]aMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82653738.gif)
CAS RN: 1312991-08-4
3-[[(1S,2S)-2-(1-piperidinyl)cyclohexyl]aMino]-4-[[4-(trifluoroMethyl)phenyl]aMino]-3-Cyclobutene-1,2-dione
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260317 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1312991-08-4
- Purity/Analytical Methods: >99.0%
1312991-08-4 / 3-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1312991-08-4
Multi CAS
No
Molecular Formula
C22H26F3N3O2
Molecular Weight
421.500000
Exact Mass
421.197712
SMILES
C1CCN(CC1)[C@H]2CCCC[C@@H]2NC3=C(C(=O)C3=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C22H26F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-17,26-27H,1-7,12-13H2/t16-,17-/m0/s1
InChIKey
JRSCPJJNZMRAQS-IRXDYDNUSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
111.17
TPSA
61.44
LogP / Solubility
WLOGP
4.25
MLOGP
3.77
XLogP3
4.6
Consensus LogP
4.21
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble
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)
-2.27
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
4
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