5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one

C21H19F4N3O4S — CID 146845655

IUPAC5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCC(C)S(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(F)cccc2C(F)(F)F)n1
InChIInChI=1S/C21H19F4N3O4S/c1-12(2)33(30,31)11-14-9-17(13-7-8-18(29)28(3)10-13)27-20(26-14)32-19-15(21(23,24)25)5-4-6-16(19)22/h4-10,12H,11H2,1-3H3
InChIKeySHAAVGHFQAZERS-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.12
Rot. Bonds6

About 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one

5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one (PubChem CID 146845655) has the molecular formula C21H19F4N3O4S and a molecular weight of 485.46 g/mol. Its IUPAC name is 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
PubChem CID146845655
Molecular FormulaC21H19F4N3O4S
Molecular Weight485.46 g/mol
Exact Mass485.10
IUPAC Name5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCC(C)S(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(F)cccc2C(F)(F)F)n1
InChIInChI=1S/C21H19F4N3O4S/c1-12(2)33(30,31)11-14-9-17(13-7-8-18(29)28(3)10-13)27-20(26-14)32-19-15(21(23,24)25)5-4-6-16(19)22/h4-10,12H,11H2,1-3H3
InChIKeySHAAVGHFQAZERS-UHFFFAOYSA-N
XLogP4.12
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one (CID 146845655) is 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one is CC(C)S(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(F)cccc2C(F)(F)F)n1.
What is the InChIKey of 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is SHAAVGHFQAZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O4S/c1-12(2)33(30,31)11-14-9-17(13-7-8-18(29)28(3)10-13)27-20(26-14)32-19-15(21(23,24)25)5-4-6-16(19)22/h4-10,12H,11H2,1-3H3.
What are the key properties of 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one?
5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 485.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 146845655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).