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CAS 2086257-77-2 N-(4-chlorophenyl)-4-hydroxy-3-(4-(4-(trifluoromethoxy)phenyl)piperazin-1-yl)butanamide molecular structure lightbox
CAS RN: 2086257-77-2

N-(4-chlorophenyl)-4-hydroxy-3-(4-(4-(trifluoromethoxy)phenyl)piperazin-1-yl)butanamide

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10 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251228 100mg In stock Inquiry
Batchno.20250804 10mg In stock Inquiry
Batchno.20260318 1mg Out of stock Inquiry
Batchno.20251224 25mg Out of stock Inquiry
Batchno.20250330 50mg Out of stock Inquiry
Batchno.20250213 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251126 100mg In stock Shanghai Inquiry
Batchno.20250629 1g In stock Shanghai Inquiry
Batchno.20250423 250mg In stock Shanghai Inquiry
Batchno.20250121 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2086257-77-2
  • Purity/Analytical Methods: >99.0%
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2086257-77-2 / N-(4-chlorophenyl)-4-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide

Standard CAS: 2086257-77-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086257-77-2
Multi CAS
No
Molecular Formula
C21H23ClF3N3O3
Molecular Weight
457.900000
Exact Mass
457.138004
SMILES
C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C(CC(=O)NC3=CC=C(C=C3)Cl)CO
InChI
InChI=1S/C21H23ClF3N3O3/c22-15-1-3-16(4-2-15)26-20(30)13-18(14-29)28-11-9-27(10-12-28)17-5-7-19(8-6-17)31-21(23,24)25/h1-8,18,29H,9-14H2,(H,26,30)
InChIKey
QYSQXVAEFPWMEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
112.48
TPSA
65.04

LogP / Solubility

WLOGP
3.75
MLOGP
3.33
XLogP3
3.9
Consensus LogP
3.66
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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