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

C20H28F3N3O2S — CID 168907122

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

7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907122) has the molecular formula C20H28F3N3O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

• Compound Name: 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• PubChem CID: 168907122
• Molecular Formula: C20H28F3N3O2S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.19
• IUPAC Name: 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• SMILES: O=S1(=O)CC2(CCN(C3CCC(c4cc(C(F)(F)F)nn4C4CCC4)CC3)C2)C1
• InChI: InChI=1S/C20H28F3N3O2S/c21-20(22,23)18-10-17(26(24-18)16-2-1-3-16)14-4-6-15(7-5-14)25-9-8-19(11-25)12-29(27,28)13-19/h10,14-16H,1-9,11-13H2
• InChIKey: VYKDOAPNXIQBCE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The IUPAC name of 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907122) is 7-[4-[1-cyclobutyl-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-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The canonical SMILES for 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C3CCC(c4cc(C(F)(F)F)nn4C4CCC4)CC3)C2)C1.

What is the InChIKey of 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The InChIKey is VYKDOAPNXIQBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2S/c21-20(22,23)18-10-17(26(24-18)16-2-1-3-16)14-4-6-15(7-5-14)25-9-8-19(11-25)12-29(27,28)13-19/h10,14-16H,1-9,11-13H2.

What are the key properties of 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 431.52 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).