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

C17H18F3NO5S — CID 19856617

IUPAC5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCCS(=O)(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5S/c1-4-27(24,25)15-10(3)21-9(2)13(16(22)23)14(15)11-6-5-7-12(8-11)26-17(18,19)20/h5-8,14,21H,4H2,1-3H3,(H,22,23)
InChIKeyZOZJAJBIHRAESS-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.30
Rot. Bonds5

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

5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856617) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856617
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Name5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCCS(=O)(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5S/c1-4-27(24,25)15-10(3)21-9(2)13(16(22)23)14(15)11-6-5-7-12(8-11)26-17(18,19)20/h5-8,14,21H,4H2,1-3H3,(H,22,23)
InChIKeyZOZJAJBIHRAESS-UHFFFAOYSA-N
XLogP3.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 19856617) is 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CCS(=O)(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ZOZJAJBIHRAESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-4-27(24,25)15-10(3)21-9(2)13(16(22)23)14(15)11-6-5-7-12(8-11)26-17(18,19)20/h5-8,14,21H,4H2,1-3H3,(H,22,23).
What are the key properties of 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).