6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane

C16H20F3N3O3S — CID 169160908

IUPAC6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1cccnc1C(F)(F)F)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)14-13(2-1-5-20-14)26(23,24)22-10-15(11-22)8-21(9-15)12-3-6-25-7-4-12/h1-2,5,12H,3-4,6-11H2
InChIKeyLGQHPGVZPWGVNP-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.59
Rot. Bonds3

About 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane

6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 169160908) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
PubChem CID169160908
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1cccnc1C(F)(F)F)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)14-13(2-1-5-20-14)26(23,24)22-10-15(11-22)8-21(9-15)12-3-6-25-7-4-12/h1-2,5,12H,3-4,6-11H2
InChIKeyLGQHPGVZPWGVNP-UHFFFAOYSA-N
XLogP1.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane (CID 169160908) is 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1cccnc1C(F)(F)F)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is LGQHPGVZPWGVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c17-16(18,19)14-13(2-1-5-20-14)26(23,24)22-10-15(11-22)8-21(9-15)12-3-6-25-7-4-12/h1-2,5,12H,3-4,6-11H2.
What are the key properties of 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 391.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).