![CAS 201593-84-2 N-[[[2-Chloro-3,5-bis(trifluoromethyl)phenyl]amino]]carbonyl](2,6-difluorophenyl)formamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/201593-84-2.gif)
CAS RN: 201593-84-2
N-[[[2-Chloro-3,5-bis(trifluoromethyl)phenyl]amino]]carbonyl](2,6-difluorophenyl)formamide
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS201593-84-2
- Purity/Analytical Methods: >99.0%
201593-84-2 / N-[[2-chloro-3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2,6-difluorobenzamide
Basic Information
CAS
201593-84-2
Multi CAS
No
Molecular Formula
C16H7ClF8N2O2
Molecular Weight
446.680000
Exact Mass
446.006831
SMILES
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=CC(=C2Cl)C(F)(F)F)C(F)(F)F)F
InChI
InChI=1S/C16H7ClF8N2O2/c17-12-7(16(23,24)25)4-6(15(20,21)22)5-10(12)26-14(29)27-13(28)11-8(18)2-1-3-9(11)19/h1-5H,(H2,26,27,28,29)
InChIKey
YNKFZRGTXAPYFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.3
TPSA
58.2
LogP / Solubility
WLOGP
5.62
MLOGP
4.97
XLogP3
5.5
Consensus LogP
5.36
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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