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

C23H28F3NO4S — CID 160968612

IUPAC2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCSC(COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F)CC(C)C
InChIInChI=1S/C23H28F3NO4S/c1-12(2)10-15(32-5)11-31-22(30)19-14(4)27-13(3)18(21(28)29)20(19)16-8-6-7-9-17(16)23(24,25)26/h6-9,12,15,20,27H,10-11H2,1-5H3,(H,28,29)
InChIKeySXYOWIWVTZGPKM-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.35
Rot. Bonds8

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

2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 160968612) has the molecular formula C23H28F3NO4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID160968612
Molecular FormulaC23H28F3NO4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCSC(COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F)CC(C)C
InChIInChI=1S/C23H28F3NO4S/c1-12(2)10-15(32-5)11-31-22(30)19-14(4)27-13(3)18(21(28)29)20(19)16-8-6-7-9-17(16)23(24,25)26/h6-9,12,15,20,27H,10-11H2,1-5H3,(H,28,29)
InChIKeySXYOWIWVTZGPKM-UHFFFAOYSA-N
XLogP5.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2831698
2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154243496
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 158172039
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
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
[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 22839340
[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 23182937

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 160968612) is 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CSC(COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F)CC(C)C.
What is the InChIKey of 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is SXYOWIWVTZGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO4S/c1-12(2)10-15(32-5)11-31-22(30)19-14(4)27-13(3)18(21(28)29)20(19)16-8-6-7-9-17(16)23(24,25)26/h6-9,12,15,20,27H,10-11H2,1-5H3,(H,28,29).
What are the key properties of 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 160968612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).