2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

C18H24F3N3O3S — CID 169160962

IUPAC2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)cnc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H24F3N3O3S/c1-13-6-15(18(19,20)21)7-22-16(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
InChIKeyDISXQZATKCVWGP-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.14
Rot. Bonds4

About 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160962) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160962
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)cnc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C18H24F3N3O3S/c1-13-6-15(18(19,20)21)7-22-16(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
InChIKeyDISXQZATKCVWGP-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

2-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160887
2-[[4-Cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160891
2-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169160928
2-[[4-Ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160944
2-[[2,4-Dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160992
2-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161070
6-(Oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169161129
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161142
2-[[3-Methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161150
2-[[3-Methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161221
2-[[6-Chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161265
6-(Oxan-4-ylmethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169161289

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169160962) is 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cc1cc(C(F)(F)F)cnc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is DISXQZATKCVWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c1-13-6-15(18(19,20)21)7-22-16(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-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[3-methyl-5-(trifluoromethyl)-2-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-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).