![CAS 1312991-12-0 3-[[(1S,2S)-2-aMinocyclohexyl]aMino]-4-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1312991-12-0.gif)
CAS RN: 1312991-12-0
3-[[(1S,2S)-2-aMinocyclohexyl]aMino]-4-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-3-Cyclobutene-1,2-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260530 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1312991-12-0
- Purity/Analytical Methods: >99.0%
1312991-12-0 / 3-[[(1S,2S)-2-aminocyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1312991-12-0
Multi CAS
No
Molecular Formula
C18H17F6N3O2
Molecular Weight
421.300000
Exact Mass
421.122496
SMILES
C1CC[C@@H]([C@H](C1)N)NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H17F6N3O2/c19-17(20,21)8-5-9(18(22,23)24)7-10(6-8)26-13-14(16(29)15(13)28)27-12-4-2-1-3-11(12)25/h5-7,11-12,26-27H,1-4,25H2/t11-,12-/m0/s1
InChIKey
OQAYSRSURUQNNG-RYUDHWBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.94
TPSA
84.22
LogP / Solubility
WLOGP
3.75
MLOGP
3.32
XLogP3
3.7
Consensus LogP
3.59
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
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
3.5
Customers Also Viewed
-
![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](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1S,2S)-2-(1-piperidinyl)cyclohexyl]aMino]-3-Cyclobutene-1,2-dione
- CAS RN: 1312991-15-3
- Product Code: starshine_CAS1312991-15-3
- Purity/Analytical method: >99.0%
-
Ro 25-6981 (Maleate)
- CAS RN: 1312991-76-6
- Product Code: starshine_CAS1312991-76-6
- Purity/Analytical method: >99.0%
-
DNQX disodiumsalt
- CAS RN: 1312992-24-7
- Product Code: starshine_CAS1312992-24-7
- Purity/Analytical method: >99.0%
-
LXW7
- CAS RN: 1313004-77-1
- Product Code: starshine_CAS1313004-77-1
- Purity/Analytical method: >99.0%
-
4-((TrifluoroMethyl)thio)benzene-1,2-diaMine dihydrochloride
- CAS RN: 1313012-28-0
- Product Code: SSC-038092
-
8-broMo-6-chloro-2-phenyliMidazo[1,2-b]pyridazine
- CAS RN: 1313014-17-3
- Product Code: starshine_CAS1313014-17-3
- Purity/Analytical method: >99.0%
![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 1313014-17-3 8-broMo-6-chloro-2-phenyliMidazo[1,2-b]pyridazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32711938.gif)