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

C18H22ClF3N2O2S — CID 168907149

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

7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907149) has the molecular formula C18H22ClF3N2O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

• Compound Name: 7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• PubChem CID: 168907149
• Molecular Formula: C18H22ClF3N2O2S
• Molecular Weight: 422.90 g/mol
• Exact Mass: 422.10
• IUPAC Name: 7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
• SMILES: O=S1(=O)CC2(CCN(C3CCC(c4cc(C(F)(F)F)ncc4Cl)CC3)C2)C1
• InChI: InChI=1S/C18H22ClF3N2O2S/c19-15-8-23-16(18(20,21)22)7-14(15)12-1-3-13(4-2-12)24-6-5-17(9-24)10-27(25,26)11-17/h7-8,12-13H,1-6,9-11H2
• InChIKey: XURWDMIRXAKFSN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 50.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.90
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907149) is 7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

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

The canonical SMILES for 7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C3CCC(c4cc(C(F)(F)F)ncc4Cl)CC3)C2)C1.

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

The InChIKey is XURWDMIRXAKFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2O2S/c19-15-8-23-16(18(20,21)22)7-14(15)12-1-3-13(4-2-12)24-6-5-17(9-24)10-27(25,26)11-17/h7-8,12-13H,1-6,9-11H2.

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

7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 422.90 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).