7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C18H26F3N3O2S — CID 168907118

IUPAC7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCn1nc(C(F)(F)F)cc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H26F3N3O2S/c1-2-24-15(9-16(22-24)18(19,20)21)13-3-5-14(6-4-13)23-8-7-17(10-23)11-27(25,26)12-17/h9,13-14H,2-8,10-12H2,1H3
InChIKeyLIBQHRLKJAQCNM-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.07
Rot. Bonds3

About 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907118) has the molecular formula C18H26F3N3O2S and a molecular weight of 405.49 g/mol. Its IUPAC name is 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907118
Molecular FormulaC18H26F3N3O2S
Molecular Weight405.49 g/mol
Exact Mass405.17
IUPAC Name7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCn1nc(C(F)(F)F)cc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H26F3N3O2S/c1-2-24-15(9-16(22-24)18(19,20)21)13-3-5-14(6-4-13)23-8-7-17(10-23)11-27(25,26)12-17/h9,13-14H,2-8,10-12H2,1H3
InChIKeyLIBQHRLKJAQCNM-UHFFFAOYSA-N
XLogP3.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907118) is 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CCn1nc(C(F)(F)F)cc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1.
What is the InChIKey of 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is LIBQHRLKJAQCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2S/c1-2-24-15(9-16(22-24)18(19,20)21)13-3-5-14(6-4-13)23-8-7-17(10-23)11-27(25,26)12-17/h9,13-14H,2-8,10-12H2,1H3.
What are the key properties of 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 405.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).