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

C18H24F3N3O3S — CID 169160887

IUPAC2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H24F3N3O3S/c1-13-6-16(18(19,20)21)22-7-15(13)28(25,26)24-11-17(12-24)9-23(10-17)8-14-2-4-27-5-3-14/h6-7,14H,2-5,8-12H2,1H3
InChIKeyCXZWLXCMRDZNRU-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.14
Rot. Bonds4

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

2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160887) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160887
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H24F3N3O3S/c1-13-6-16(18(19,20)21)22-7-15(13)28(25,26)24-11-17(12-24)9-23(10-17)8-14-2-4-27-5-3-14/h6-7,14H,2-5,8-12H2,1H3
InChIKeyCXZWLXCMRDZNRU-UHFFFAOYSA-N
XLogP2.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 169161048
CID 169161048
CID 176276648
CID 176276648
CID 176276666
CID 176276666
CID 127805995
CID 127805995
CID 169144018
CID 169144018
CID 169144149
CID 169144149
CID 169144217
CID 169144217
CID 169160856
CID 169160856
CID 169160858
CID 169160858
CID 169160867
CID 169160867
CID 169160868
CID 169160868
CID 169160879
CID 169160879

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169160887) is 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cc1cc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is CXZWLXCMRDZNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c1-13-6-16(18(19,20)21)22-7-15(13)28(25,26)24-11-17(12-24)9-23(10-17)8-14-2-4-27-5-3-14/h6-7,14H,2-5,8-12H2,1H3.
What are the key properties of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 419.47 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-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).