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

C18H20F3NO3S — CID 54091762

IUPAC2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1SC(C)C
InChIInChI=1S/C18H20F3NO3S/c1-9(2)26-16-11(4)22-10(3)14(17(23)24)15(16)12-6-5-7-13(8-12)25-18(19,20)21/h5-9,15-16H,1-4H3,(H,23,24)
InChIKeyMUIOYKVFFXURIU-UHFFFAOYSA-N
MW387.42 g/mol
LogP5.01
Rot. Bonds5

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

2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 54091762) has the molecular formula C18H20F3NO3S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
PubChem CID54091762
Molecular FormulaC18H20F3NO3S
Molecular Weight387.42 g/mol
Exact Mass387.11
IUPAC Name2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1SC(C)C
InChIInChI=1S/C18H20F3NO3S/c1-9(2)26-16-11(4)22-10(3)14(17(23)24)15(16)12-6-5-7-13(8-12)25-18(19,20)21/h5-9,15-16H,1-4H3,(H,23,24)
InChIKeyMUIOYKVFFXURIU-UHFFFAOYSA-N
XLogP5.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid (CID 54091762) is 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1SC(C)C.
What is the InChIKey of 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is MUIOYKVFFXURIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3S/c1-9(2)26-16-11(4)22-10(3)14(17(23)24)15(16)12-6-5-7-13(8-12)25-18(19,20)21/h5-9,15-16H,1-4H3,(H,23,24).
What are the key properties of 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 387.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-propan-2-ylsulfanyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 54091762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).