1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

C15H22F3N5 — CID 56747268

IUPAC1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
SMILESCN1CCN(C)C2(CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C15H22F3N5/c1-21-9-10-22(2)14(11-21)4-7-23(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,4-5,7-11H2,1-2H3
InChIKeyZASOJCRIAPQVIY-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.71
Rot. Bonds1

About 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane (PubChem CID 56747268) has the molecular formula C15H22F3N5 and a molecular weight of 329.37 g/mol. Its IUPAC name is 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
PubChem CID56747268
Molecular FormulaC15H22F3N5
Molecular Weight329.37 g/mol
Exact Mass329.18
IUPAC Name1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
SMILESCN1CCN(C)C2(CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C15H22F3N5/c1-21-9-10-22(2)14(11-21)4-7-23(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,4-5,7-11H2,1-2H3
InChIKeyZASOJCRIAPQVIY-UHFFFAOYSA-N
XLogP1.71
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane (CID 56747268) is 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane is CN1CCN(C)C2(CCN(c3nccc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is ZASOJCRIAPQVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5/c1-21-9-10-22(2)14(11-21)4-7-23(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,4-5,7-11H2,1-2H3.
What are the key properties of 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane?
1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 329.37 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 56747268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).