7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate

C19H27F3N2O2S — CID 168907198

About 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate

7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate (PubChem CID 168907198) has the molecular formula C19H27F3N2O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate.

Molecular Properties

• Compound Name: 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate
• PubChem CID: 168907198
• Molecular Formula: C19H27F3N2O2S
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.17
• IUPAC Name: 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate
• SMILES: O.O=S1CC2(CCN([C@H]3CCC[C@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1
• InChI: InChI=1S/C19H25F3N2OS.H2O/c20-19(21,22)17-5-4-15(11-23-17)14-2-1-3-16(10-14)24-8-6-18(7-9-24)12-26(25)13-18;/h4-5,11,14,16H,1-3,6-10,12-13H2;1H2/t14-,16-;/m0./s1
• InChIKey: FDTQZZGEOIPMJE-DMLYUBSXSA-N
• XLogP: 3.15
• TPSA: 64.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate?

The IUPAC name of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate (CID 168907198) is 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate.

What is the SMILES notation for 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate?

The canonical SMILES for 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate is O.O=S1CC2(CCN([C@H]3CCC[C@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1.

What is the InChIKey of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate?

The InChIKey is FDTQZZGEOIPMJE-DMLYUBSXSA-N. The full InChI is InChI=1S/C19H25F3N2OS.H2O/c20-19(21,22)17-5-4-15(11-23-17)14-2-1-3-16(10-14)24-8-6-18(7-9-24)12-26(25)13-18;/h4-5,11,14,16H,1-3,6-10,12-13H2;1H2/t14-,16-;/m0./s1.

What are the key properties of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate?

7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate has a molecular weight of 404.50 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate is sourced from PubChem (CID 168907198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).