4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid

C19H19F5N4O3S — CID 118377867

IUPAC4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCSc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C19H19F5N4O3S/c1-32-16-25-9-12(15(27-16)11-5-7-28(8-6-11)17(29)30)18(20,21)10-31-14-4-2-3-13(26-14)19(22,23)24/h2-4,9,11H,5-8,10H2,1H3,(H,29,30)
InChIKeyIGVQUBQMDFFSFL-UHFFFAOYSA-N
MW478.44 g/mol
LogP4.64
Rot. Bonds6

About 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid

4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 118377867) has the molecular formula C19H19F5N4O3S and a molecular weight of 478.44 g/mol. Its IUPAC name is 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
PubChem CID118377867
Molecular FormulaC19H19F5N4O3S
Molecular Weight478.44 g/mol
Exact Mass478.11
IUPAC Name4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCSc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C19H19F5N4O3S/c1-32-16-25-9-12(15(27-16)11-5-7-28(8-6-11)17(29)30)18(20,21)10-31-14-4-2-3-13(26-14)19(22,23)24/h2-4,9,11H,5-8,10H2,1H3,(H,29,30)
InChIKeyIGVQUBQMDFFSFL-UHFFFAOYSA-N
XLogP4.64
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688909
4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 118378186
tert-butyl 4-[5-[2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688872
N-(2,6-difluorophenyl)-4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378183
4-(6-tert-butyl-2-pyridinyl)piperidine-1-carboxylic acid
CID 170165614
N-(2,6-difluorophenyl)-4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide
CID 118378395
4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 90101002
4-[2-amino-6-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378373
4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378472
oxan-4-yl-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 126874696
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378474
2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde
CID 90100973

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid (CID 118377867) is 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid is CSc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is IGVQUBQMDFFSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O3S/c1-32-16-25-9-12(15(27-16)11-5-7-28(8-6-11)17(29)30)18(20,21)10-31-14-4-2-3-13(26-14)19(22,23)24/h2-4,9,11H,5-8,10H2,1H3,(H,29,30).
What are the key properties of 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 478.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118377867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).