4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid

C18H19F3N4O5S — CID 143434297

IUPAC4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)O)CC3)nc(S(C)(=O)=O)n2)cc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O5S/c1-30-14-4-3-11(9-12(14)18(19,20)21)13-10-15(23-16(22-13)31(2,28)29)24-5-7-25(8-6-24)17(26)27/h3-4,9-10H,5-8H2,1-2H3,(H,26,27)
InChIKeyWLTYAXSPONCPPA-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.37
Rot. Bonds4

About 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid

4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 143434297) has the molecular formula C18H19F3N4O5S and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID143434297
Molecular FormulaC18H19F3N4O5S
Molecular Weight460.43 g/mol
Exact Mass460.10
IUPAC Name4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)O)CC3)nc(S(C)(=O)=O)n2)cc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O5S/c1-30-14-4-3-11(9-12(14)18(19,20)21)13-10-15(23-16(22-13)31(2,28)29)24-5-7-25(8-6-24)17(26)27/h3-4,9-10H,5-8H2,1-2H3,(H,26,27)
InChIKeyWLTYAXSPONCPPA-UHFFFAOYSA-N
XLogP2.37
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid (CID 143434297) is 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid is COc1ccc(-c2cc(N3CCN(C(=O)O)CC3)nc(S(C)(=O)=O)n2)cc1C(F)(F)F.
What is the InChIKey of 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is WLTYAXSPONCPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5S/c1-30-14-4-3-11(9-12(14)18(19,20)21)13-10-15(23-16(22-13)31(2,28)29)24-5-7-25(8-6-24)17(26)27/h3-4,9-10H,5-8H2,1-2H3,(H,26,27).
What are the key properties of 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid?
4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 460.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 143434297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).