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

C18H20F3NO2S — CID 19856683

IUPAC2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(SC(C)C)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C18H20F3NO2S/c1-9(2)25-16-11(4)22-10(3)14(17(23)24)15(16)12-6-5-7-13(8-12)18(19,20)21/h5-9,15,22H,1-4H3,(H,23,24)
InChIKeyRPSMTJRCIJIIGR-UHFFFAOYSA-N
MW371.42 g/mol
LogP5.12
Rot. Bonds4

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

2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856683) has the molecular formula C18H20F3NO2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856683
Molecular FormulaC18H20F3NO2S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(SC(C)C)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C18H20F3NO2S/c1-9(2)25-16-11(4)22-10(3)14(17(23)24)15(16)12-6-5-7-13(8-12)18(19,20)21/h5-9,15,22H,1-4H3,(H,23,24)
InChIKeyRPSMTJRCIJIIGR-UHFFFAOYSA-N
XLogP5.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.12
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-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 19856683) is 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(SC(C)C)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RPSMTJRCIJIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2S/c1-9(2)25-16-11(4)22-10(3)14(17(23)24)15(16)12-6-5-7-13(8-12)18(19,20)21/h5-9,15,22H,1-4H3,(H,23,24).
What are the key properties of 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).