2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine

C17H23F3N4O3S — CID 170738164

IUPAC2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(NC3CCOCC3)C2)C1
InChIInChI=1S/C17H23F3N4O3S/c1-11-14(8-21-15(22-11)17(18,19)20)28(25,26)24-9-16(10-24)6-13(7-16)23-12-2-4-27-5-3-12/h8,12-13,23H,2-7,9-10H2,1H3
InChIKeyVTDOQILCVMBGCI-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine

2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine (PubChem CID 170738164) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound Name2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine
PubChem CID170738164
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(NC3CCOCC3)C2)C1
InChIInChI=1S/C17H23F3N4O3S/c1-11-14(8-21-15(22-11)17(18,19)20)28(25,26)24-9-16(10-24)6-13(7-16)23-12-2-4-27-5-3-12/h8,12-13,23H,2-7,9-10H2,1H3
InChIKeyVTDOQILCVMBGCI-UHFFFAOYSA-N
XLogP1.73
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176716938
3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane
CID 170738041
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
(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-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143753
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
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[1-(oxolan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176763216
2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160962
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161083
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169160908

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine (CID 170738164) is 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(NC3CCOCC3)C2)C1.
What is the InChIKey of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is VTDOQILCVMBGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3S/c1-11-14(8-21-15(22-11)17(18,19)20)28(25,26)24-9-16(10-24)6-13(7-16)23-12-2-4-27-5-3-12/h8,12-13,23H,2-7,9-10H2,1H3.
What are the key properties of 2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine?
2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 420.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 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-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 170738164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).