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

C16H16F3NO2S — CID 19856732

IUPAC2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCSC1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2S/c1-8-12(15(21)22)13(14(23-3)9(2)20-8)10-5-4-6-11(7-10)16(17,18)19/h4-7,13,20H,1-3H3,(H,21,22)
InChIKeyGFBPLVGSEOJRKQ-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.35
Rot. Bonds3

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

2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856732) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856732
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCSC1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO2S/c1-8-12(15(21)22)13(14(23-3)9(2)20-8)10-5-4-6-11(7-10)16(17,18)19/h4-7,13,20H,1-3H3,(H,21,22)
InChIKeyGFBPLVGSEOJRKQ-UHFFFAOYSA-N
XLogP4.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 19856732) is 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CSC1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is GFBPLVGSEOJRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c1-8-12(15(21)22)13(14(23-3)9(2)20-8)10-5-4-6-11(7-10)16(17,18)19/h4-7,13,20H,1-3H3,(H,21,22).
What are the key properties of 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 343.37 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).