dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C17H19ClFNO4 — CID 56613216

IUPACdimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFNO4/c1-8-12(16(21)23-3)14(10-6-5-7-11(18)15(10)19)13(9(2)20-8)17(22)24-4/h5-8,12-14H,1-4H3
InChIKeyVVYAMMKIAMLGKY-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.00
Rot. Bonds3

About dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 56613216) has the molecular formula C17H19ClFNO4 and a molecular weight of 355.79 g/mol. Its IUPAC name is dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID56613216
Molecular FormulaC17H19ClFNO4
Molecular Weight355.79 g/mol
Exact Mass355.10
IUPAC Namedimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFNO4/c1-8-12(16(21)23-3)14(10-6-5-7-11(18)15(10)19)13(9(2)20-8)17(22)24-4/h5-8,12-14H,1-4H3
InChIKeyVVYAMMKIAMLGKY-UHFFFAOYSA-N
XLogP3.00
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54227963
Dimethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54355313
5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-6-fluorophenyl)-2-(2-methoxyethoxy)-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate
CID 57275537
4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 90902061
4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 91058200
4-(3-chlorophenyl)-3-(2-cyanoethyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 91058485
Methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 123243255
Dimethyl 4-(3-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 53634357
Diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54019888
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54179039
Dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54181007
4-(2,3-Dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
CID 56638650

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 56613216) is dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1cccc(Cl)c1F.
What is the InChIKey of dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is VVYAMMKIAMLGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO4/c1-8-12(16(21)23-3)14(10-6-5-7-11(18)15(10)19)13(9(2)20-8)17(22)24-4/h5-8,12-14H,1-4H3.
What are the key properties of dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 355.79 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 56613216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).