7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C20H27F3N2O2S — CID 168906966

IUPAC7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCc1nc(C(F)(F)F)ccc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C20H27F3N2O2S/c1-2-17-16(7-8-18(24-17)20(21,22)23)14-3-5-15(6-4-14)25-10-9-19(11-25)12-28(26,27)13-19/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyFIOOQGZHOOBVQA-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.81
Rot. Bonds3

About 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906966) has the molecular formula C20H27F3N2O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906966
Molecular FormulaC20H27F3N2O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCc1nc(C(F)(F)F)ccc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C20H27F3N2O2S/c1-2-17-16(7-8-18(24-17)20(21,22)23)14-3-5-15(6-4-14)25-10-9-19(11-25)12-28(26,27)13-19/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyFIOOQGZHOOBVQA-UHFFFAOYSA-N
XLogP3.81
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906966) is 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CCc1nc(C(F)(F)F)ccc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1.
What is the InChIKey of 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is FIOOQGZHOOBVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2S/c1-2-17-16(7-8-18(24-17)20(21,22)23)14-3-5-15(6-4-14)25-10-9-19(11-25)12-28(26,27)13-19/h7-8,14-15H,2-6,9-13H2,1H3.
What are the key properties of 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 416.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).