chempirical

Ki8751

C24H18F3N3O4CAS 228559-41-9469.42 g/mol

Open in Covalent MOL file
ONOOHNOHNFFF
Aryl halideEtherUrea

Properties

Molecular formula
C24H18F3N3O4
Molar mass
469.42 g/mol
Exact mass
469.1249 Da
logP
6.11Crippen estimate
Polar surface area
81.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
228559-41-9
SMILES
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC(=C(C=C3)NC(=O)NC4=C(C=C(C=C4)F)F)F
InChIKey
LFKQSJNCVRGFCC-UHFFFAOYSA-N
InChI
InChI=1S/C24H18F3N3O4/c1-32-22-11-15-20(12-23(22)33-2)28-8-7-21(15)34-14-4-6-19(17(27)10-14)30-24(31)29-18-5-3-13(25)9-16(18)26/h3-12H,1-2H3,(H2,29,30,31)

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Work with Ki8751

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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