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CAS 148451-96-1 AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER molecular structure lightbox
CAS RN: 148451-96-1

AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250819 100mg In stock Shanghai Inquiry
Batchno.20260101 1g Out of stock Inquiry
Batchno.20250520 250mg Out of stock Inquiry
Batchno.20260401 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS148451-96-1
  • Purity/Analytical Methods: >99.0%
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148451-96-1 / [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

Standard CAS: 148451-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148451-96-1
Multi CAS
No
Molecular Formula
C22H18F6N2O3
Molecular Weight
472.400000
Exact Mass
472.122161
SMILES
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
InChIKey
BYYQYXVAWXAYQC-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
105.85
TPSA
71.19

LogP / Solubility

WLOGP
5
MLOGP
4.43
XLogP3
4.7
Consensus LogP
4.71
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
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)
-2.05

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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