6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride

C18H16ClF3N2O4 — CID 70070529

IUPAC6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
SMILESCCOC(=O)C1=C(C#N)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C18H15F3N2O4.ClH/c1-3-27-17(26)15-12(8-22)23-9(2)13(16(24)25)14(15)10-6-4-5-7-11(10)18(19,20)21;/h4-7,14,23H,3H2,1-2H3,(H,24,25);1H
InChIKeyLTMCKSCQUQDIKO-UHFFFAOYSA-N
MW416.78 g/mol
LogP3.51
Rot. Bonds4

About 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride

6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride (PubChem CID 70070529) has the molecular formula C18H16ClF3N2O4 and a molecular weight of 416.78 g/mol. Its IUPAC name is 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
PubChem CID70070529
Molecular FormulaC18H16ClF3N2O4
Molecular Weight416.78 g/mol
Exact Mass416.08
IUPAC Name6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
SMILESCCOC(=O)C1=C(C#N)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C18H15F3N2O4.ClH/c1-3-27-17(26)15-12(8-22)23-9(2)13(16(24)25)14(15)10-6-4-5-7-11(10)18(19,20)21;/h4-7,14,23H,3H2,1-2H3,(H,24,25);1H
InChIKeyLTMCKSCQUQDIKO-UHFFFAOYSA-N
XLogP3.51
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15665183
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 160968612
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14364297
diethyl 2-methyl-6-(phenylmethoxycarbonylamino)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13393047
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154243496
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307

Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride (CID 70070529) is 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride is CCOC(=O)C1=C(C#N)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
The InChIKey is LTMCKSCQUQDIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4.ClH/c1-3-27-17(26)15-12(8-22)23-9(2)13(16(24)25)14(15)10-6-4-5-7-11(10)18(19,20)21;/h4-7,14,23H,3H2,1-2H3,(H,24,25);1H.
What are the key properties of 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride?
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride has a molecular weight of 416.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70070529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).