7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C16H22F3N3O2S — CID 168907409

About 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907409) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

• Compound Name: 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
• PubChem CID: 168907409
• Molecular Formula: C16H22F3N3O2S
• Molecular Weight: 377.43 g/mol
• Exact Mass: 377.14
• IUPAC Name: 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
• SMILES: C[C@@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(CC1)CS(=O)(=O)C2
• InChI: InChI=1S/C16H22F3N3O2S/c1-12(6-13-7-20-14(21-8-13)16(17,18)19)9-22-4-2-15(3-5-22)10-25(23,24)11-15/h7-8,12H,2-6,9-11H2,1H3/t12-/m0/s1
• InChIKey: NKNFSXKYQWDEJN-LBPRGKRZSA-N
• XLogP: 2.18
• TPSA: 63.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.43
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?

The IUPAC name of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907409) is 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

What is the SMILES notation for 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?

The canonical SMILES for 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is C[C@@H](Cc1cnc(C(F)(F)F)nc1)CN1CCC2(CC1)CS(=O)(=O)C2.

What is the InChIKey of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?

The InChIKey is NKNFSXKYQWDEJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-12(6-13-7-20-14(21-8-13)16(17,18)19)9-22-4-2-15(3-5-22)10-25(23,24)11-15/h7-8,12H,2-6,9-11H2,1H3/t12-/m0/s1.

What are the key properties of 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?

7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 377.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).