8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane

C18H27F3N4O3S — CID 169160866

IUPAC8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C18H27F3N4O3S/c1-23-16(12-15(22-23)18(19,20)21)29(26,27)25-8-5-17(6-9-25)4-7-24(13-17)14-2-10-28-11-3-14/h12,14H,2-11,13H2,1H3
InChIKeyVFYWJJNFPPJPOM-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.09
Rot. Bonds3

About 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane

8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane (PubChem CID 169160866) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane
PubChem CID169160866
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C18H27F3N4O3S/c1-23-16(12-15(22-23)18(19,20)21)29(26,27)25-8-5-17(6-9-25)4-7-24(13-17)14-2-10-28-11-3-14/h12,14H,2-11,13H2,1H3
InChIKeyVFYWJJNFPPJPOM-UHFFFAOYSA-N
XLogP2.09
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane (CID 169160866) is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CCN(C3CCOCC3)C2)CC1.
What is the InChIKey of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane?
The InChIKey is VFYWJJNFPPJPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3S/c1-23-16(12-15(22-23)18(19,20)21)29(26,27)25-8-5-17(6-9-25)4-7-24(13-17)14-2-10-28-11-3-14/h12,14H,2-11,13H2,1H3.
What are the key properties of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane?
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane has a molecular weight of 436.50 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 169160866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).