![CAS 1312991-15-3 3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1S,2S)-2-(1-piperidinyl)cyclohexyl]aMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1312991-15-3.gif)
CAS RN: 1312991-15-3
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1S,2S)-2-(1-piperidinyl)cyclohexyl]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.20260308 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1312991-15-3
- Purity/Analytical Methods: >99.0%
1312991-15-3 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1312991-15-3
Multi CAS
No
Molecular Formula
C23H25F6N3O2
Molecular Weight
489.500000
Exact Mass
489.185096
SMILES
C1CCN(CC1)[C@H]2CCCC[C@@H]2NC3=C(C(=O)C3=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H25F6N3O2/c24-22(25,26)13-10-14(23(27,28)29)12-15(11-13)30-18-19(21(34)20(18)33)31-16-6-2-3-7-17(16)32-8-4-1-5-9-32/h10-12,16-17,30-31H,1-9H2/t16-,17-/m0/s1
InChIKey
XUZPZFXQOUOXFH-IRXDYDNUSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.17
TPSA
61.44
LogP / Solubility
WLOGP
5.27
MLOGP
4.67
XLogP3
5.5
Consensus LogP
5.15
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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