3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane

C16H21F3N4O3S — CID 170738041

IUPAC3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(N3CCCOC3)C2)C1
InChIInChI=1S/C16H21F3N4O3S/c1-11-13(7-20-14(21-11)16(17,18)19)27(24,25)23-8-15(9-23)5-12(6-15)22-3-2-4-26-10-22/h7,12H,2-6,8-10H2,1H3
InChIKeyFHJNGGVMHZSOKJ-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.64
Rot. Bonds3

About 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane

3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane (PubChem CID 170738041) has the molecular formula C16H21F3N4O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane.

Molecular Properties

Compound Name3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane
PubChem CID170738041
Molecular FormulaC16H21F3N4O3S
Molecular Weight406.43 g/mol
Exact Mass406.13
IUPAC Name3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(N3CCCOC3)C2)C1
InChIInChI=1S/C16H21F3N4O3S/c1-11-13(7-20-14(21-11)16(17,18)19)27(24,25)23-8-15(9-23)5-12(6-15)22-3-2-4-26-10-22/h7,12H,2-6,8-10H2,1H3
InChIKeyFHJNGGVMHZSOKJ-UHFFFAOYSA-N
XLogP1.64
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine
CID 170738164
2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176716938
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143753
(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
2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-N-methyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
CID 170738090
6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169160908
4-methyl-2-(trifluoromethyl)pyrimidine-5-sulfonyl chloride
CID 169143995
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161083
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[1-(oxolan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176763216
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane?
The IUPAC name of 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane (CID 170738041) is 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane.
What is the SMILES notation for 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane?
The canonical SMILES for 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(N3CCCOC3)C2)C1.
What is the InChIKey of 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane?
The InChIKey is FHJNGGVMHZSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3S/c1-11-13(7-20-14(21-11)16(17,18)19)27(24,25)23-8-15(9-23)5-12(6-15)22-3-2-4-26-10-22/h7,12H,2-6,8-10H2,1H3.
What are the key properties of 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane?
3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane has a molecular weight of 406.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane is sourced from PubChem (CID 170738041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).