3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

C21H25F4N5O — CID 118960422

IUPAC3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
SMILESCN1CCCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2
InChIInChI=1S/C21H25F4N5O/c1-29-9-3-8-26-14-20(29)6-10-30(11-7-20)19-27-17(21(23,24)25)13-18(28-19)31-16-5-2-4-15(22)12-16/h2,4-5,12-13,26H,3,6-11,14H2,1H3
InChIKeyMYDYISTUWKZONW-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.69
Rot. Bonds3

About 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane (PubChem CID 118960422) has the molecular formula C21H25F4N5O and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane.

Molecular Properties

Compound Name3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
PubChem CID118960422
Molecular FormulaC21H25F4N5O
Molecular Weight439.46 g/mol
Exact Mass439.20
IUPAC Name3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
SMILESCN1CCCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2
InChIInChI=1S/C21H25F4N5O/c1-29-9-3-8-26-14-20(29)6-10-30(11-7-20)19-27-17(21(23,24)25)13-18(28-19)31-16-5-2-4-15(22)12-16/h2,4-5,12-13,26H,3,6-11,14H2,1H3
InChIKeyMYDYISTUWKZONW-UHFFFAOYSA-N
XLogP3.69
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane?
The IUPAC name of 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane (CID 118960422) is 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane.
What is the SMILES notation for 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane?
The canonical SMILES for 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane is CN1CCCNCC12CCN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)CC2.
What is the InChIKey of 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane?
The InChIKey is MYDYISTUWKZONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O/c1-29-9-3-8-26-14-20(29)6-10-30(11-7-20)19-27-17(21(23,24)25)13-18(28-19)31-16-5-2-4-15(22)12-16/h2,4-5,12-13,26H,3,6-11,14H2,1H3.
What are the key properties of 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane?
3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane has a molecular weight of 439.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane is sourced from PubChem (CID 118960422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).