![CAS 125971-58-6 2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide, 97%(HPLC) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/125971-58-6.png)
CAS RN: 125971-58-6
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide, 97%(HPLC)
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.20251226 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINF926809
125971-58-6 / (2R)-2-[(1R)-2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
Basic Information
CAS
125971-58-6
Multi CAS
No
Molecular Formula
C26H24FNO3
Molecular Weight
417.500000
Exact Mass
417.174022
SMILES
CC(C)C(=O)[C@@H]([C@H](C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C26H24FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-17,22-23H,1-2H3,(H,28,31)/t22-,23+/m0/s1
InChIKey
SNPBHOICIJUUFB-XZOQPEGZSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
118.32
TPSA
63.24
LogP / Solubility
WLOGP
5.27
MLOGP
4.67
XLogP3
5.7
Consensus LogP
5.21
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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