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

C17H22F3N3O3S — CID 169161169

IUPAC2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H22F3N3O3S/c1-12-14(2-3-15(21-12)17(18,19)20)27(24,25)23-10-16(11-23)8-22(9-16)13-4-6-26-7-5-13/h2-3,13H,4-11H2,1H3
InChIKeyYCCGEUGVMDNOST-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.89
Rot. Bonds3

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

2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161169) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161169
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H22F3N3O3S/c1-12-14(2-3-15(21-12)17(18,19)20)27(24,25)23-10-16(11-23)8-22(9-16)13-4-6-26-7-5-13/h2-3,13H,4-11H2,1H3
InChIKeyYCCGEUGVMDNOST-UHFFFAOYSA-N
XLogP1.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169161169) is 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is YCCGEUGVMDNOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-12-14(2-3-15(21-12)17(18,19)20)27(24,25)23-10-16(11-23)8-22(9-16)13-4-6-26-7-5-13/h2-3,13H,4-11H2,1H3.
What are the key properties of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 405.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).