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

C18H18F3NO5 — CID 57192588

IUPAC3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO5/c1-3-27-17(26)15-12(8-23)22-9(2)13(16(24)25)14(15)10-6-4-5-7-11(10)18(19,20)21/h4-8,12-15H,3H2,1-2H3,(H,24,25)
InChIKeyFKNHPCQQDJDBBR-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.71
Rot. Bonds5

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

3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid (PubChem CID 57192588) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
PubChem CID57192588
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO5/c1-3-27-17(26)15-12(8-23)22-9(2)13(16(24)25)14(15)10-6-4-5-7-11(10)18(19,20)21/h4-8,12-15H,3H2,1-2H3,(H,24,25)
InChIKeyFKNHPCQQDJDBBR-UHFFFAOYSA-N
XLogP2.71
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid (CID 57192588) is 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid is CCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The InChIKey is FKNHPCQQDJDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5/c1-3-27-17(26)15-12(8-23)22-9(2)13(16(24)25)14(15)10-6-4-5-7-11(10)18(19,20)21/h4-8,12-15H,3H2,1-2H3,(H,24,25).
What are the key properties of 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 57192588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).