![CAS 250714-63-7 N-([3-(TRIFLUOROMETHYL)PHENYL]SULFONYL)PHENYLALANINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/250714-63-7.gif)
CAS RN: 250714-63-7
N-([3-(TRIFLUOROMETHYL)PHENYL]SULFONYL)PHENYLALANINE
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.20251007 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS250714-63-7
- Purity/Analytical Methods: >99.0%
250714-63-7 / 3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
Basic Information
CAS
250714-63-7
Multi CAS
No
Molecular Formula
C16H14F3NO4S
Molecular Weight
373.300000
Exact Mass
373.059564
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C16H14F3NO4S/c17-16(18,19)12-7-4-8-13(10-12)25(23,24)20-14(15(21)22)9-11-5-2-1-3-6-11/h1-8,10,14,20H,9H2,(H,21,22)
InChIKey
JFDJLMGVJXHLOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.34
TPSA
83.47
LogP / Solubility
WLOGP
2.68
MLOGP
2.38
XLogP3
3.4
Consensus LogP
2.82
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09
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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