2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid

C17H16F3NO5 — CID 57001235

IUPAC2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO5/c1-8-12(15(23)24)13(14(16(25)26-2)11(7-22)21-8)9-5-3-4-6-10(9)17(18,19)20/h3-7,11-14H,1-2H3,(H,23,24)
InChIKeyYNLIVPSGZWMUOM-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.32
Rot. Bonds4

About 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid

2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid (PubChem CID 57001235) has the molecular formula C17H16F3NO5 and a molecular weight of 371.31 g/mol. Its IUPAC name is 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
PubChem CID57001235
Molecular FormulaC17H16F3NO5
Molecular Weight371.31 g/mol
Exact Mass371.10
IUPAC Name2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO5/c1-8-12(15(23)24)13(14(16(25)26-2)11(7-22)21-8)9-5-3-4-6-10(9)17(18,19)20/h3-7,11-14H,1-2H3,(H,23,24)
InChIKeyYNLIVPSGZWMUOM-UHFFFAOYSA-N
XLogP2.32
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
Dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54521563
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
Diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 57023225
2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 57031822
3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 57062525
2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 57182238
3-Ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57192588
Dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54181007
2-Formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
CID 56632086

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid (CID 57001235) is 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid is COC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The InChIKey is YNLIVPSGZWMUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5/c1-8-12(15(23)24)13(14(16(25)26-2)11(7-22)21-8)9-5-3-4-6-10(9)17(18,19)20/h3-7,11-14H,1-2H3,(H,23,24).
What are the key properties of 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid has a molecular weight of 371.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 57001235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).