7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C17H22F3N3O2S — CID 168907238

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

7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907238) has the molecular formula C17H22F3N3O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

• Compound Name: 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• PubChem CID: 168907238
• Molecular Formula: C17H22F3N3O2S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.14
• IUPAC Name: 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• SMILES: O=S1(=O)CC2(CCN(C3CCC(c4cnc(C(F)(F)F)nc4)CC3)C2)C1
• InChI: InChI=1S/C17H22F3N3O2S/c18-17(19,20)15-21-7-13(8-22-15)12-1-3-14(4-2-12)23-6-5-16(9-23)10-26(24,25)11-16/h7-8,12,14H,1-6,9-11H2
• InChIKey: CDNJGXQAZLRDRL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 63.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907238) is 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

What is the SMILES notation for 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?

The canonical SMILES for 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C3CCC(c4cnc(C(F)(F)F)nc4)CC3)C2)C1.

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

The InChIKey is CDNJGXQAZLRDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2S/c18-17(19,20)15-21-7-13(8-22-15)12-1-3-14(4-2-12)23-6-5-16(9-23)10-26(24,25)11-16/h7-8,12,14H,1-6,9-11H2.

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

7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 389.44 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).