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CAS 143782-20-1 4-(4,4-DiMethyl-2,5-dioxoiMidazolidin-1-yl)-2-trifluoroMethylbenzonitrile molecular structure lightbox
CAS RN: 143782-20-1

4-(4,4-DiMethyl-2,5-dioxoiMidazolidin-1-yl)-2-trifluoroMethylbenzonitrile

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 100mg In stock Shanghai Inquiry
Batchno.20250116 1g In stock Shanghai Inquiry
Batchno.20260508 250mg In stock Shanghai Inquiry
Batchno.20250212 5g In stock Shanghai, Wuhan Inquiry
  • Product code: starshine_CAS143782-20-1
  • Purity/Analytical Methods: >99.0%
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143782-20-1 / 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

Standard CAS: 143782-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143782-20-1
Multi CAS
No
Molecular Formula
C13H10F3N3O2
Molecular Weight
297.230000
Exact Mass
297.072511
SMILES
CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
InChI
InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)
InChIKey
CYCKLVAQENOQPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.26
TPSA
73.2

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
1.9
Consensus LogP
2.15
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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