5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane

C17H23F4N3 — CID 177059913

IUPAC5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane
SMILESCc1cc(N2CCC(C)(F)C3(CCCCC3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F4N3/c1-12-10-13(23-14(22-12)17(19,20)21)24-9-8-15(2,18)16(11-24)6-4-3-5-7-16/h10H,3-9,11H2,1-2H3
InChIKeyKMWMZMZCVQSTKG-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.69
Rot. Bonds1

About 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane

5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane (PubChem CID 177059913) has the molecular formula C17H23F4N3 and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane
PubChem CID177059913
Molecular FormulaC17H23F4N3
Molecular Weight345.38 g/mol
Exact Mass345.18
IUPAC Name5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane
SMILESCc1cc(N2CCC(C)(F)C3(CCCCC3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F4N3/c1-12-10-13(23-14(22-12)17(19,20)21)24-9-8-15(2,18)16(11-24)6-4-3-5-7-16/h10H,3-9,11H2,1-2H3
InChIKeyKMWMZMZCVQSTKG-UHFFFAOYSA-N
XLogP4.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane?
The IUPAC name of 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane (CID 177059913) is 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane.
What is the SMILES notation for 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane?
The canonical SMILES for 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane is Cc1cc(N2CCC(C)(F)C3(CCCCC3)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane?
The InChIKey is KMWMZMZCVQSTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4N3/c1-12-10-13(23-14(22-12)17(19,20)21)24-9-8-15(2,18)16(11-24)6-4-3-5-7-16/h10H,3-9,11H2,1-2H3.
What are the key properties of 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane?
5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane has a molecular weight of 345.38 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane is sourced from PubChem (CID 177059913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).