ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

C22H28F3N3O5S — CID 91361417

About ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (PubChem CID 91361417) has the molecular formula C22H28F3N3O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
• PubChem CID: 91361417
• Molecular Formula: C22H28F3N3O5S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.17
• IUPAC Name: ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C(CCSC)NC12CCN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• InChI: InChI=1S/C22H28F3N3O5S/c1-3-32-18(29)14-28-20(31)17(8-13-34-2)26-21(28)9-11-27(12-10-21)19(30)15-4-6-16(7-5-15)33-22(23,24)25/h4-7,17,26H,3,8-14H2,1-2H3
• InChIKey: OZSGCNCHLIKVLJ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The IUPAC name of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (CID 91361417) is ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is CCOC(=O)CN1C(=O)C(CCSC)NC12CCN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2.

What is the InChIKey of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The InChIKey is OZSGCNCHLIKVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O5S/c1-3-32-18(29)14-28-20(31)17(8-13-34-2)26-21(28)9-11-27(12-10-21)19(30)15-4-6-16(7-5-15)33-22(23,24)25/h4-7,17,26H,3,8-14H2,1-2H3.

What are the key properties of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate has a molecular weight of 503.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-8-[4-(trifluoromethoxy)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is sourced from PubChem (CID 91361417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).