5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C19H20F3NO5 — CID 19856673

IUPAC5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO5/c1-10-14(17(24)25)16(12-5-4-6-13(9-12)19(20,21)22)15(11(2)23-10)18(26)28-8-7-27-3/h4-6,9,16,23H,7-8H2,1-3H3,(H,24,25)
InChIKeyIFDXVFICCRKPQH-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.21
Rot. Bonds6

About 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856673) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856673
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO5/c1-10-14(17(24)25)16(12-5-4-6-13(9-12)19(20,21)22)15(11(2)23-10)18(26)28-8-7-27-3/h4-6,9,16,23H,7-8H2,1-3H3,(H,24,25)
InChIKeyIFDXVFICCRKPQH-UHFFFAOYSA-N
XLogP3.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 19856728
2-cyanoethyl 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 70157895
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
3-O-ethyl 5-O-methyl 2-(3-amino-3-phenylpropyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980470
2-methylsulfanylethyl (4S)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112452
2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 88617515
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913049
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 19856673) is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is IFDXVFICCRKPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5/c1-10-14(17(24)25)16(12-5-4-6-13(9-12)19(20,21)22)15(11(2)23-10)18(26)28-8-7-27-3/h4-6,9,16,23H,7-8H2,1-3H3,(H,24,25).
What are the key properties of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).