CAS RN: 115730-24-0
ZT 52656A (hydrochloride)
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.20260120 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115730-24-0
- Purity/Analytical Methods: >99.0%
115730-24-0 / 1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
ZT 52656A hydrochloride | 1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride | C19H26ClF3N2O
Basic Information
CAS
115730-24-0
Multi CAS
No
Molecular Formula
C19H26ClF3N2O
Molecular Weight
390.900000
Exact Mass
390.168576
SMILES
C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC=C(C=C3)C(F)(F)F.Cl
InChI
InChI=1S/C19H25F3N2O.ClH/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23;/h6-9,17H,1-5,10-14H2;1H
InChIKey
RPYYEZAVUKVVFN-UHFFFAOYSA-N
Synonyms
ZT 52656A hydrochloride
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
C19H26ClF3N2O
orb1308911
SCHEMBL8438708
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
97.42
TPSA
23.55
LogP / Solubility
WLOGP
4.15
MLOGP
3.67
XLogP3
4.15
Consensus LogP
3.99
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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