9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

C20H23F4N5O — CID 118960540

IUPAC9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
SMILESCN1CCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2
InChIInChI=1S/C20H23F4N5O/c1-28-10-7-25-13-19(28)5-8-29(9-6-19)18-26-16(20(22,23)24)12-17(27-18)30-15-4-2-3-14(21)11-15/h2-4,11-12,25H,5-10,13H2,1H3
InChIKeyWOQJOOVJNSJTHF-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.30
Rot. Bonds3

About 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane (PubChem CID 118960540) has the molecular formula C20H23F4N5O and a molecular weight of 425.43 g/mol. Its IUPAC name is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
PubChem CID118960540
Molecular FormulaC20H23F4N5O
Molecular Weight425.43 g/mol
Exact Mass425.18
IUPAC Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
SMILESCN1CCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2
InChIInChI=1S/C20H23F4N5O/c1-28-10-7-25-13-19(28)5-8-29(9-6-19)18-26-16(20(22,23)24)12-17(27-18)30-15-4-2-3-14(21)11-15/h2-4,11-12,25H,5-10,13H2,1H3
InChIKeyWOQJOOVJNSJTHF-UHFFFAOYSA-N
XLogP3.30
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane (CID 118960540) is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane is CN1CCNCC12CCN(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]-1-methyl-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is WOQJOOVJNSJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O/c1-28-10-7-25-13-19(28)5-8-29(9-6-19)18-26-16(20(22,23)24)12-17(27-18)30-15-4-2-3-14(21)11-15/h2-4,11-12,25H,5-10,13H2,1H3.
What are the key properties of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane?
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 425.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 118960540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).