dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C24H32F3NO4 — CID 54521563

IUPACdibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCCCOC(=O)C1C(C)=NC(C)C(C(=O)OCCCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H32F3NO4/c1-5-7-13-31-22(29)19-15(3)28-16(4)20(23(30)32-14-8-6-2)21(19)17-11-9-10-12-18(17)24(25,26)27/h9-12,15,19-21H,5-8,13-14H2,1-4H3
InChIKeyYQESXDGZQCQQSY-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.57
Rot. Bonds9

About dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 54521563) has the molecular formula C24H32F3NO4 and a molecular weight of 455.52 g/mol. Its IUPAC name is dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID54521563
Molecular FormulaC24H32F3NO4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Namedibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCCCOC(=O)C1C(C)=NC(C)C(C(=O)OCCCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H32F3NO4/c1-5-7-13-31-22(29)19-15(3)28-16(4)20(23(30)32-14-8-6-2)21(19)17-11-9-10-12-18(17)24(25,26)27/h9-12,15,19-21H,5-8,13-14H2,1-4H3
InChIKeyYQESXDGZQCQQSY-UHFFFAOYSA-N
XLogP5.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

cyclopentyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145917268
methyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145921123
3-acetyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyridin-5-one
CID 20272963
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
2-Methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 56607522
2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
CID 56611758
3-ethyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 56992940
2-Formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57001235
Diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57007798
Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 57017380

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 54521563) is dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCCCOC(=O)C1C(C)=NC(C)C(C(=O)OCCCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is YQESXDGZQCQQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3NO4/c1-5-7-13-31-22(29)19-15(3)28-16(4)20(23(30)32-14-8-6-2)21(19)17-11-9-10-12-18(17)24(25,26)27/h9-12,15,19-21H,5-8,13-14H2,1-4H3.
What are the key properties of dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 455.52 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54521563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).