chempirical

Bay K8644

C16H15F3N2O4CAS 71145-03-4356.30 g/mol

Open in Covalent MOL file
OONHN+OO−FFF
AlkeneAlkyl halideEsterNitroSecondary amine

Properties

Molecular formula
C16H15F3N2O4
Molar mass
356.30 g/mol
Exact mass
356.0984 Da
logP
3.35Crippen estimate
Polar surface area
81.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
71145-03-4
SMILES
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey
ZFLWDHHVRRZMEI-UHFFFAOYSA-N
InChI
InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3

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Names and synonyms

7 names
  • 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester
  • Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylate
  • BAY-k 8644
  • SQ 28873
  • BK 8644
  • (±)-Bay K 8644
  • 2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phenyl)-1,4-dihydro-pyridine-3-carboxylic acid methyl ester

Work with Bay K8644

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

Nifedipine21829-25-456 % similar Nisoldipine63675-72-948 % similar 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester74936-72-442 % similar Nitrendipine39562-70-442 % similar Pranidipine99522-79-941 % similar Felodipine72509-76-341 % similar Felodipine86189-69-741 % similar Manidipine120092-68-440 % similar

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

Elsewhere

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