chempirical

E-7046

C22H18F5N3O4CAS 1369489-71-3483.40 g/mol

Open in Covalent MOL file
OOHNHONNFFOFFF
Alkyl halideAmideCarboxylic acidEther

Properties

Molecular formula
C22H18F5N3O4
Molar mass
483.40 g/mol
Exact mass
483.1217 Da
logP
5.36Crippen estimate
Polar surface area
93.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

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
1369489-71-3
SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(N(N=C2C(F)F)C)OC3=CC=CC(=C3)C(F)(F)F
InChIKey
MKLKAQMPKHNQPR-NSHDSACASA-N
InChI
InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1

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Names and synonyms

1 names
  • Palupiprant

Work with E-7046

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

Similar compounds

3'-Trifluoromethylbiphenyl-4-carboxylic acid195457-70-637 % similar 3-(Trifluoromethyl)benzoic acid454-92-236 % similar 4-(Trifluoromethyl)benzoic acid455-24-334 % similar 3'-Trifluoromethylbiphenyl-3-carboxylic acid168619-05-434 % similar 4'-Trifluoromethylbiphenyl-4-carboxylic acid195457-71-732 % similar 4'-Trifluoromethyl-biphenyl-3-carboxylic acid199528-28-432 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-132 % similar Acifluorfen50594-66-631 % similar

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

Elsewhere

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