N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

C21H26F3N3O5S — CID 67460575

About N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 67460575) has the molecular formula C21H26F3N3O5S and a molecular weight of 489.52 g/mol. Its IUPAC name is N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 67460575
• Molecular Formula: C21H26F3N3O5S
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: C=C(C)C(CC)NC(=O)C1=NOC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1
• InChI: InChI=1S/C21H26F3N3O5S/c1-4-17(14(2)3)25-19(28)18-13-20(32-26-18)9-11-27(12-10-20)33(29,30)16-7-5-15(6-8-16)31-21(22,23)24/h5-8,17H,2,4,9-13H2,1,3H3,(H,25,28)
• InChIKey: ZQISKHXQANBOLG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 67460575) is N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is C=C(C)C(CC)NC(=O)C1=NOC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1.

What is the InChIKey of N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is ZQISKHXQANBOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S/c1-4-17(14(2)3)25-19(28)18-13-20(32-26-18)9-11-27(12-10-20)33(29,30)16-7-5-15(6-8-16)31-21(22,23)24/h5-8,17H,2,4,9-13H2,1,3H3,(H,25,28).

What are the key properties of N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 67460575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).