8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one

C14H16F3N3O3S — CID 169143937

IUPAC8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one
SMILESCc1nc(C(F)(F)F)ncc1S(=O)N1CCC2(CC1)CC(=O)CO2
InChIInChI=1S/C14H16F3N3O3S/c1-9-11(7-18-12(19-9)14(15,16)17)24(22)20-4-2-13(3-5-20)6-10(21)8-23-13/h7H,2-6,8H2,1H3
InChIKeyIMVHFJSONKIYPS-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.65
Rot. Bonds2

About 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one

8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one (PubChem CID 169143937) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one
PubChem CID169143937
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one
SMILESCc1nc(C(F)(F)F)ncc1S(=O)N1CCC2(CC1)CC(=O)CO2
InChIInChI=1S/C14H16F3N3O3S/c1-9-11(7-18-12(19-9)14(15,16)17)24(22)20-4-2-13(3-5-20)6-10(21)8-23-13/h7H,2-6,8H2,1H3
InChIKeyIMVHFJSONKIYPS-UHFFFAOYSA-N
XLogP1.65
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 169448913
4,5-dimethyl-2-(trifluoromethyl)pyrimidine;ethane
CID 168939240
2-tert-butyl-6-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 56723422
3-(hydroxymethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]sulfinylpyrrolidin-3-ol
CID 142309703
3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane
CID 170738041
8-prop-2-enoyl-1-oxa-8-azaspiro[4.5]decan-3-one
CID 154587219
4-methyl-2-(trifluoromethyl)pyrimidine-5-sulfonyl chloride
CID 169143995
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237235
4-(azetidin-1-yl)-5-methyl-2-(trifluoromethyl)pyrimidine
CID 169072227
2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176716938
2-[8-(trifluoromethyl)quinolin-4-yl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 138806582
(3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175980952

Frequently Asked Questions

What is the IUPAC name of 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one?
The IUPAC name of 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one (CID 169143937) is 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one is Cc1nc(C(F)(F)F)ncc1S(=O)N1CCC2(CC1)CC(=O)CO2.
What is the InChIKey of 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one?
The InChIKey is IMVHFJSONKIYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-9-11(7-18-12(19-9)14(15,16)17)24(22)20-4-2-13(3-5-20)6-10(21)8-23-13/h7H,2-6,8H2,1H3.
What are the key properties of 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one?
8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one has a molecular weight of 363.36 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfinyl-1-oxa-8-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 169143937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).