2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane

C18H25F3N4O3S — CID 176716938

IUPAC2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CN(C(C)C3CCOCC3)C2)C1
InChIInChI=1S/C18H25F3N4O3S/c1-12-15(7-22-16(23-12)18(19,20)21)29(26,27)25-10-17(11-25)8-24(9-17)13(2)14-3-5-28-6-4-14/h7,13-14H,3-6,8-11H2,1-2H3
InChIKeySZYFOXXXYJPHEF-UHFFFAOYSA-N
MW434.48 g/mol
LogP1.93
Rot. Bonds4

About 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane

2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 176716938) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
PubChem CID176716938
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CN(C(C)C3CCOCC3)C2)C1
InChIInChI=1S/C18H25F3N4O3S/c1-12-15(7-22-16(23-12)18(19,20)21)29(26,27)25-10-17(11-25)8-24(9-17)13(2)14-3-5-28-6-4-14/h7,13-14H,3-6,8-11H2,1-2H3
InChIKeySZYFOXXXYJPHEF-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane (CID 176716938) is 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CN(C(C)C3CCOCC3)C2)C1.
What is the InChIKey of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is SZYFOXXXYJPHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O3S/c1-12-15(7-22-16(23-12)18(19,20)21)29(26,27)25-10-17(11-25)8-24(9-17)13(2)14-3-5-28-6-4-14/h7,13-14H,3-6,8-11H2,1-2H3.
What are the key properties of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane?
2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 434.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 176716938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).