3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, diethyl ester
Basic information
- CAS
23118-50-5- Standard SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1- InChIKey
VWCSDMYARWZKBG-UHFFFAOYSA-N- Molecular formula
- C20H22F3NO4
- Average molar mass
- 397.4 g/mol
- Monoisotopic mass
- 397.15009267
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, diethyl ester
- IUPAC
- diethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Names & synonyms
BRN 045382423118-50-53,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, diethyl esterDTXSID601776865-22-04-00275 (Beilstein Handbook Reference)RefChem:272133DTXCID20100177diethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylateCHEMBL1098179SCHEMBL118193473,5-dicarbethoxy-1,4-dihydro-2,6-dimethyl-4-(3-trifluoromethylphenyl)pyridine
Database identifiers
- CAS
23118-50-5- PubChem CID
- 211445
- DTXSID
DTXSID60177686- ChEMBL
CHEMBL1098179- Nikkaji
- J66.589D
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 641
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Compound notes
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