3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane

C12H14F3N3O2S — CID 172634872

IUPAC3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)C1NCC12CNC2
InChIInChI=1S/C12H14F3N3O2S/c1-7-8(2-3-9(18-7)12(13,14)15)21(19,20)10-11(6-17-10)4-16-5-11/h2-3,10,16-17H,4-6H2,1H3
InChIKeyJCYYFBLPWOFYMK-UHFFFAOYSA-N
MW321.32 g/mol
LogP0.70
Rot. Bonds2

About 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane

3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 172634872) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
PubChem CID172634872
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)C1NCC12CNC2
InChIInChI=1S/C12H14F3N3O2S/c1-7-8(2-3-9(18-7)12(13,14)15)21(19,20)10-11(6-17-10)4-16-5-11/h2-3,10,16-17H,4-6H2,1H3
InChIKeyJCYYFBLPWOFYMK-UHFFFAOYSA-N
XLogP0.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634874
2-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 28875322
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxetan-3-ylmethyl)piperazine
CID 170143940
tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176550350
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[1-(oxolan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176763216
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160995
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 176549383
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676037

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane (CID 172634872) is 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ccc1S(=O)(=O)C1NCC12CNC2.
What is the InChIKey of 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is JCYYFBLPWOFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-7-8(2-3-9(18-7)12(13,14)15)21(19,20)10-11(6-17-10)4-16-5-11/h2-3,10,16-17H,4-6H2,1H3.
What are the key properties of 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 321.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 172634872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).