5-Fluoropropylepidepride
Basic information
- CAS
126247-33-4- Standard SMILES
CCN1CCCC1CNC(=O)c1cc(CCCF)cc(OC)c1OC- InChIKey
CRDCKDWZBHLFAS-HNNXBMFYSA-N- Molecular formula
- C19H29FN2O3
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.21622095
Overview
a potential PET radioligand for imaging dopamine D2 receptors; RN refers to (S)-isomer; structure given in first source
Names & identifiers
- Preferred name
- 5-Fluoropropylepidepride
- IUPAC
- N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
- English name
- 5-fluoropropylepidepride
- Molecular formula
- C19H29FN2O3
- Molecular weight
- 352.44
Names & synonyms
5-Fluoropropylepidepride5-Fprepid126247-33-4N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-(3-fluoropropyl)-2,3-dimethoxybenzamideRefChem:102661CHEMBL195493DTXSID20925468Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(3-fluoropropyl)-2,3-dimethoxy-, (S)-N-[(1-Ethylpyrrolidin-2-yl)methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzene-1-carboximidic acidBenzamide, N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxy-
Database identifiers
- CAS
126247-33-4- PubChem CID
- 86218
- DTXSID
DTXSID20925468- ChEMBL
CHEMBL195493
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 410
Physicochemical properties
- Boiling point
- 441.031 · 441.031±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.081 · 1.081±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.15 · 14.150±0.46(predicted)
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Compound notes
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