![CAS 2222964-03-4 2-Piperidinone, 6-[5-bromo-1-(trans-4-methoxycyclohexyl)-1H-benzimidazol-2-yl]-1-(3,4-difluorophenyl)-, (6S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2222964-03-4.gif)
CAS RN: 2222964-03-4
2-Piperidinone, 6-[5-bromo-1-(trans-4-methoxycyclohexyl)-1H-benzimidazol-2-yl]-1-(3,4-difluorophenyl)-, (6S)-
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.20250726 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2222964-03-4
- Purity/Analytical Methods: >99.0%
2222964-03-4 / (6S)-6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
Basic Information
CAS
2222964-03-4
Multi CAS
No
Molecular Formula
C25H26BrF2N3O2
Molecular Weight
518.400000
Exact Mass
517.117650
SMILES
COC1CCC(CC1)N2C3=C(C=C(C=C3)Br)N=C2[C@@H]4CCCC(=O)N4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C25H26BrF2N3O2/c1-33-18-9-6-16(7-10-18)31-22-12-5-15(26)13-21(22)29-25(31)23-3-2-4-24(32)30(23)17-8-11-19(27)20(28)14-17/h5,8,11-14,16,18,23H,2-4,6-7,9-10H2,1H3/t16?,18?,23-/m0/s1
InChIKey
ABSLNPFRTHXCAF-KOBHVQJXSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
126.17
TPSA
47.36
LogP / Solubility
WLOGP
6.47
MLOGP
5.73
XLogP3
4.8
Consensus LogP
5.67
Log S (ESOL)
-7.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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