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

C17H22F3N3O3S — CID 169161129

IUPAC6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H22F3N3O3S/c18-17(19,20)15-2-1-14(7-21-15)27(24,25)23-11-16(12-23)9-22(10-16)8-13-3-5-26-6-4-13/h1-2,7,13H,3-6,8-12H2
InChIKeyAOHQLSTZSWYBJW-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.83
Rot. Bonds4

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

6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 169161129) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
PubChem CID169161129
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H22F3N3O3S/c18-17(19,20)15-2-1-14(7-21-15)27(24,25)23-11-16(12-23)9-22(10-16)8-13-3-5-26-6-4-13/h1-2,7,13H,3-6,8-12H2
InChIKeyAOHQLSTZSWYBJW-UHFFFAOYSA-N
XLogP1.83
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane (CID 169161129) is 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is AOHQLSTZSWYBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c18-17(19,20)15-2-1-14(7-21-15)27(24,25)23-11-16(12-23)9-22(10-16)8-13-3-5-26-6-4-13/h1-2,7,13H,3-6,8-12H2.
What are the key properties of 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane?
6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 405.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).