1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
Basic information
- CAS
110283-79-9- Standard SMILES
O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1- InChIKey
CMHQDSBIBSKHFP-UHFFFAOYSA-N- Molecular formula
- C23H21F6NO3
- Average molar mass
- 473.4 g/mol
- Monoisotopic mass
- 473.1425625
Overview
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is a diarylmethane.
Names & identifiers
- Preferred name
- 1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
- IUPAC
- 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
- English name
- CI 966
- Molecular formula
- C23H21F6NO3
- Molecular weight
- 473.41
Names & synonyms
110283-79-9CI 966DTXSID901491943-Pyridinecarboxylic acid, 1-(2-(bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-RefChem:577115DTXCID40716851-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acidCI-966CI-966 Free base1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid4HVE799MEJ
Show more names
CI-966 (PD 126141)3-Pyridinecarboxylic acid, 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydro-
CHEMBL772873-Pyridinecarboxylicacid, 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydro-1-(2-{bis[4-(trifluoromethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acidCHEMBL542207UNII-4HVE799MEJTocris-1296GTPL4612SCHEMBL7927078
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 643
Physicochemical properties
- FDA UNII
- 4 HVE799MEJ · 4HVE799MEJ
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that suppress or block the plasma membrane transport of GAMMA-AMINOBUTYRIC ACID by GABA PLASMA MEMBRANE TRANSPORT PROTEINS.
Applications
UsesCI-966 is a potent, selective, orally active and brain-penetrant inhibitor of the GABA transporter GAT-1, with IC50s of 0.26 μM and 1.2 μM for hGAT-1, rGAT-1, respectively. CI-966 shows more than 200-fold selectivity over GAT-2, GAT-3, and BGT-3. CI-966 exhibits anticonvulsant and neuroprotective activities[1][2][3].
Additional notes
DefinitionChEBI: 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is a diarylmethane.
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