chempirical

Fexofenadine

C32H39NO4CAS 83799-24-0501.67 g/mol

Open in Covalent MOL file
OHOOHNOH
AlcoholCarboxylic acidTertiary amine

Properties

Molecular formula
C32H39NO4
Molar mass
501.67 g/mol
Exact mass
501.2879 Da
Melting point
142.5 °C
logP
5.51Crippen estimate
Polar surface area
81.0 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
10

Identifiers

CAS number
83799-24-0
SMILES
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey
RWTNPBWLLIMQHL-UHFFFAOYSA-N
InChI
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-
  • 4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethylbenzeneacetic acid
  • Terfenadine acid metabolite
  • MDL 16455
  • Carboxyterfenadine
  • Terfenadine carboxylate
  • 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-α,α-dimethylphenylacetic acid
  • Telfast 120
  • Fexet
  • 2-(4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl]phenyl)-2-methylpropanoic acid
  • 2-(4-[1-Hydroxy-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butyl]-phenyl)-2-methyl-propionic acid

Work with Fexofenadine

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

Fexofenadine hydrochloride153439-40-894 % similar Terfenadine50679-08-874 % similar 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester154477-55-154 % similar 2-Methyl-2-phenylpropanoic acid826-55-145 % similar α-Cyclopropyl-α-phenylbenzenemethanol5785-66-038 % similar 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-038 % similar α-Cyclopentylmandelic acid427-49-638 % similar (±)-Cyclohexylphenylglycolic acid4335-77-737 % similar

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

Elsewhere

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