![CAS 1285539-85-6 BenzaMide, N-[2-[[(3R,4R)-1-[cis-4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]aMino]-2-oxoethyl]-3-(trifluoroMethyl)-, rel- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1285539-85-6.gif)
CAS RN: 1285539-85-6
BenzaMide, N-[2-[[(3R,4R)-1-[cis-4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]aMino]-2-oxoethyl]-3-(trifluoroMethyl)-, rel-
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.20260429 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1285539-85-6
- Purity/Analytical Methods: >99.0%
1285539-85-6 / N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Basic Information
CAS
1285539-85-6
Multi CAS
No
Molecular Formula
C29H34F3N3O6
Molecular Weight
577.600000
Exact Mass
577.239970
SMILES
CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21?,22-,25-,28?/m0/s1
InChIKey
MZEOSVPWMSEFPW-XYCDVDSTSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
141.41
TPSA
109.36
LogP / Solubility
WLOGP
3.2
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.12
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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