3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one

C18H13F7N4O3 — CID 88562724

IUPAC3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)c(F)c2)c(OCC(F)(F)F)n1
InChIInChI=1S/C18H13F7N4O3/c1-28-13(4-5-26-28)12-7-15(30)29(16(27-12)32-9-18(23,24)25)10-2-3-14(11(19)6-10)31-8-17(20,21)22/h2-7H,8-9H2,1H3
InChIKeyRKIWSAHGKJRVJU-UHFFFAOYSA-N
MW466.31 g/mol
LogP3.65
Rot. Bonds6

About 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one

3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one (PubChem CID 88562724) has the molecular formula C18H13F7N4O3 and a molecular weight of 466.31 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one
PubChem CID88562724
Molecular FormulaC18H13F7N4O3
Molecular Weight466.31 g/mol
Exact Mass466.09
IUPAC Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)c(F)c2)c(OCC(F)(F)F)n1
InChIInChI=1S/C18H13F7N4O3/c1-28-13(4-5-26-28)12-7-15(30)29(16(27-12)32-9-18(23,24)25)10-2-3-14(11(19)6-10)31-8-17(20,21)22/h2-7H,8-9H2,1H3
InChIKeyRKIWSAHGKJRVJU-UHFFFAOYSA-N
XLogP3.65
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one (CID 88562724) is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one is Cn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)c(F)c2)c(OCC(F)(F)F)n1.
What is the InChIKey of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
The InChIKey is RKIWSAHGKJRVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7N4O3/c1-28-13(4-5-26-28)12-7-15(30)29(16(27-12)32-9-18(23,24)25)10-2-3-14(11(19)6-10)31-8-17(20,21)22/h2-7H,8-9H2,1H3.
What are the key properties of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one has a molecular weight of 466.31 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)pyrimidin-4-one is sourced from PubChem (CID 88562724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).