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

C19H24F3N3O3S — CID 169161083

IUPAC2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(CC3CC4(COC4)C3)C2)C1
InChIInChI=1S/C19H24F3N3O3S/c1-13-15(2-3-16(23-13)19(20,21)22)29(26,27)25-9-18(10-25)7-24(8-18)6-14-4-17(5-14)11-28-12-17/h2-3,14H,4-12H2,1H3
InChIKeyNLYDOLOVJRVCOC-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.14
Rot. Bonds4

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

2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161083) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161083
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(CC3CC4(COC4)C3)C2)C1
InChIInChI=1S/C19H24F3N3O3S/c1-13-15(2-3-16(23-13)19(20,21)22)29(26,27)25-9-18(10-25)7-24(8-18)6-14-4-17(5-14)11-28-12-17/h2-3,14H,4-12H2,1H3
InChIKeyNLYDOLOVJRVCOC-UHFFFAOYSA-N
XLogP2.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.14
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-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169161083) is 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(CC3CC4(COC4)C3)C2)C1.
What is the InChIKey of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is NLYDOLOVJRVCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-13-15(2-3-16(23-13)19(20,21)22)29(26,27)25-9-18(10-25)7-24(8-18)6-14-4-17(5-14)11-28-12-17/h2-3,14H,4-12H2,1H3.
What are the key properties of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 431.48 g/mol, XLogP of 2.14, 4 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-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).