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

C19H26F3N3O3S — CID 169160992

IUPAC2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)nc(C)c1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C19H26F3N3O3S/c1-13-7-16(19(20,21)22)23-14(2)17(13)29(26,27)25-11-18(12-25)9-24(10-18)8-15-3-5-28-6-4-15/h7,15H,3-6,8-12H2,1-2H3
InChIKeyNSXNNGQVNCFTSL-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.45
Rot. Bonds4

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

2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160992) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160992
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Name2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)nc(C)c1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C19H26F3N3O3S/c1-13-7-16(19(20,21)22)23-14(2)17(13)29(26,27)25-11-18(12-25)9-24(10-18)8-15-3-5-28-6-4-15/h7,15H,3-6,8-12H2,1-2H3
InChIKeyNSXNNGQVNCFTSL-UHFFFAOYSA-N
XLogP2.45
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169160992) is 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cc1cc(C(F)(F)F)nc(C)c1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is NSXNNGQVNCFTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3S/c1-13-7-16(19(20,21)22)23-14(2)17(13)29(26,27)25-11-18(12-25)9-24(10-18)8-15-3-5-28-6-4-15/h7,15H,3-6,8-12H2,1-2H3.
What are the key properties of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 433.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).