4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one

C20H14ClF5N2O3 — CID 121448417

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one
SMILESCc1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIInChI=1S/C20H14ClF5N2O3/c1-10-5-17(27-19(29)28(10)2)30-9-11-6-15(22)18(16(23)7-11)31-12-3-4-14(21)13(8-12)20(24,25)26/h3-8H,9H2,1-2H3
InChIKeyKZQHXEXOFLVWIM-UHFFFAOYSA-N
MW460.79 g/mol
LogP5.41
Rot. Bonds5

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one (PubChem CID 121448417) has the molecular formula C20H14ClF5N2O3 and a molecular weight of 460.79 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one
PubChem CID121448417
Molecular FormulaC20H14ClF5N2O3
Molecular Weight460.79 g/mol
Exact Mass460.06
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one
SMILESCc1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIInChI=1S/C20H14ClF5N2O3/c1-10-5-17(27-19(29)28(10)2)30-9-11-6-15(22)18(16(23)7-11)31-12-3-4-14(21)13(8-12)20(24,25)26/h3-8H,9H2,1-2H3
InChIKeyKZQHXEXOFLVWIM-UHFFFAOYSA-N
XLogP5.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one (CID 121448417) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one is Cc1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one?
The InChIKey is KZQHXEXOFLVWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N2O3/c1-10-5-17(27-19(29)28(10)2)30-9-11-6-15(22)18(16(23)7-11)31-12-3-4-14(21)13(8-12)20(24,25)26/h3-8H,9H2,1-2H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one has a molecular weight of 460.79 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 121448417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).