2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate

C19H21F3N2O3 — CID 56607522

IUPAC2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2O3/c1-11-14(10-23)17(13-6-4-5-7-15(13)19(20,21)22)16(12(2)24-11)18(25)27-9-8-26-3/h4-7,11,14,16-17H,8-9H2,1-3H3
InChIKeyMQVGGFHRFMAYPF-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.60
Rot. Bonds5

About 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate

2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate (PubChem CID 56607522) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
PubChem CID56607522
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2O3/c1-11-14(10-23)17(13-6-4-5-7-15(13)19(20,21)22)16(12(2)24-11)18(25)27-9-8-26-3/h4-7,11,14,16-17H,8-9H2,1-3H3
InChIKeyMQVGGFHRFMAYPF-UHFFFAOYSA-N
XLogP3.60
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-4-(3,6-dihydro-2H-1,4-oxazin-3-yl)-4-(2-fluorophenyl)butanoate
CID 20310368
Methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 53836632
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
Dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54521563
Diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 57023225
methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate
CID 57119185
methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate
CID 57207562
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 90803200
2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91229511
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-hydroxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91259476
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91568284

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate (CID 56607522) is 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate is COCCOC(=O)C1C(C)=NC(C)C(C#N)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate?
The InChIKey is MQVGGFHRFMAYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-11-14(10-23)17(13-6-4-5-7-15(13)19(20,21)22)16(12(2)24-11)18(25)27-9-8-26-3/h4-7,11,14,16-17H,8-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate?
2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 56607522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).