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CAS 272451-65-7 FLUBENDIAMIDE molecular structure lightbox
CAS RN: 272451-65-7

FLUBENDIAMIDE

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  • Product code: starshine_CAS272451-65-7
  • Purity/Analytical Methods: >99.0%
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272451-65-7 / 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide

Standard CAS: 272451-65-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
272451-65-7
Multi CAS
No
Molecular Formula
C23F7H22In2O4S
Molecular Weight
682.400000
Exact Mass
682.023320
InChI
InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
InChIKey
ZGNITFSDLCMLGI-UHFFFAOYSA-N

Physical Properties

Melting Point
217.5-220.7 °C
Density
1.659 at 20 °C
Appearance
White crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
134.44
TPSA
92.34

LogP / Solubility

WLOGP
5.69
MLOGP
5.07
XLogP3
5.3
Consensus LogP
5.35
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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