9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide

C19H20F4N4O3S — CID 118960526

IUPAC9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide
SMILESO=S1(=O)CCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2
InChIInChI=1S/C19H20F4N4O3S/c20-13-2-1-3-14(10-13)30-16-11-15(19(21,22)23)25-17(26-16)27-7-4-18(5-8-27)12-24-6-9-31(18,28)29/h1-3,10-11,24H,4-9,12H2
InChIKeyIVASDCSVTRNREB-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.78
Rot. Bonds3

About 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide

9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide (PubChem CID 118960526) has the molecular formula C19H20F4N4O3S and a molecular weight of 460.45 g/mol. Its IUPAC name is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide.

Molecular Properties

Compound Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide
PubChem CID118960526
Molecular FormulaC19H20F4N4O3S
Molecular Weight460.45 g/mol
Exact Mass460.12
IUPAC Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide
SMILESO=S1(=O)CCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2
InChIInChI=1S/C19H20F4N4O3S/c20-13-2-1-3-14(10-13)30-16-11-15(19(21,22)23)25-17(26-16)27-7-4-18(5-8-27)12-24-6-9-31(18,28)29/h1-3,10-11,24H,4-9,12H2
InChIKeyIVASDCSVTRNREB-UHFFFAOYSA-N
XLogP2.78
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide?
The IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide (CID 118960526) is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide.
What is the SMILES notation for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide?
The canonical SMILES for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide is O=S1(=O)CCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2.
What is the InChIKey of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide?
The InChIKey is IVASDCSVTRNREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O3S/c20-13-2-1-3-14(10-13)30-16-11-15(19(21,22)23)25-17(26-16)27-7-4-18(5-8-27)12-24-6-9-31(18,28)29/h1-3,10-11,24H,4-9,12H2.
What are the key properties of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide?
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide has a molecular weight of 460.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1λ6-thia-4,9-diazaspiro[5.5]undecane 1,1-dioxide is sourced from PubChem (CID 118960526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).