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CAS 152169-45-4 N-(2,4-difluoro-5-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)pivalamide(WXFC0406) molecular structure lightbox
CAS RN: 152169-45-4

N-(2,4-difluoro-5-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)pivalamide(WXFC0406)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS152169-45-4
  • Purity/Analytical Methods: >99.0%
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152169-45-4 / N-[2,4-difluoro-5-(oxan-2-yloxy)phenyl]-2,2-dimethylpropanamide

Standard CAS: 152169-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152169-45-4
Multi CAS
No
Molecular Formula
C16H21F2NO3
Molecular Weight
313.340000
Exact Mass
313.148950
SMILES
CC(C)(C)C(=O)NC1=CC(=C(C=C1F)F)OC2CCCCO2
InChI
InChI=1S/C16H21F2NO3/c1-16(2,3)15(20)19-12-9-13(11(18)8-10(12)17)22-14-6-4-5-7-21-14/h8-9,14H,4-7H2,1-3H3,(H,19,20)
InChIKey
QUNMJYUCYGORCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.66
TPSA
47.56

LogP / Solubility

WLOGP
3.85
MLOGP
3.41
XLogP3
3.5
Consensus LogP
3.59
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.89

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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