[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate

C16H11ClF4N6O5 — CID 87956339

IUPAC[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate
SMILESCC(=O)On1nnc(COc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)n1
InChIInChI=1S/C16H11ClF4N6O5/c1-7(28)32-27-23-13(22-24-27)6-31-11-4-10(9(18)3-8(11)17)26-14(29)5-12(16(19,20)21)25(2)15(26)30/h3-5H,6H2,1-2H3
InChIKeyRIPYZPGQOZTVHE-UHFFFAOYSA-N
MW478.75 g/mol
LogP0.89
Rot. Bonds5

About [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate

[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate (PubChem CID 87956339) has the molecular formula C16H11ClF4N6O5 and a molecular weight of 478.75 g/mol. Its IUPAC name is [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate.

Molecular Properties

Compound Name[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate
PubChem CID87956339
Molecular FormulaC16H11ClF4N6O5
Molecular Weight478.75 g/mol
Exact Mass478.04
IUPAC Name[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate
SMILESCC(=O)On1nnc(COc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)n1
InChIInChI=1S/C16H11ClF4N6O5/c1-7(28)32-27-23-13(22-24-27)6-31-11-4-10(9(18)3-8(11)17)26-14(29)5-12(16(19,20)21)25(2)15(26)30/h3-5H,6H2,1-2H3
InChIKeyRIPYZPGQOZTVHE-UHFFFAOYSA-N
XLogP0.89
TPSA123.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate?
The IUPAC name of [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate (CID 87956339) is [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate.
What is the SMILES notation for [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate?
The canonical SMILES for [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate is CC(=O)On1nnc(COc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)n1.
What is the InChIKey of [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate?
The InChIKey is RIPYZPGQOZTVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N6O5/c1-7(28)32-27-23-13(22-24-27)6-31-11-4-10(9(18)3-8(11)17)26-14(29)5-12(16(19,20)21)25(2)15(26)30/h3-5H,6H2,1-2H3.
What are the key properties of [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate?
[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate has a molecular weight of 478.75 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate is sourced from PubChem (CID 87956339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).