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

C17H18F3NO3S — CID 19856744

IUPAC5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCCSC1=C(C)NC(C)=C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H18F3NO3S/c1-4-25-15-10(3)21-9(2)13(16(22)23)14(15)11-6-5-7-12(8-11)24-17(18,19)20/h5-8,14,21H,4H2,1-3H3,(H,22,23)
InChIKeyJFFNFQIHSXTQKL-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.62
Rot. Bonds5

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

5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856744) has the molecular formula C17H18F3NO3S and a molecular weight of 373.40 g/mol. Its IUPAC name is 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856744
Molecular FormulaC17H18F3NO3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC Name5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCCSC1=C(C)NC(C)=C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H18F3NO3S/c1-4-25-15-10(3)21-9(2)13(16(22)23)14(15)11-6-5-7-12(8-11)24-17(18,19)20/h5-8,14,21H,4H2,1-3H3,(H,22,23)
InChIKeyJFFNFQIHSXTQKL-UHFFFAOYSA-N
XLogP4.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 19856744) is 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CCSC1=C(C)NC(C)=C(C(=O)O)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is JFFNFQIHSXTQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3S/c1-4-25-15-10(3)21-9(2)13(16(22)23)14(15)11-6-5-7-12(8-11)24-17(18,19)20/h5-8,14,21H,4H2,1-3H3,(H,22,23).
What are the key properties of 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 373.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).