N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane

C21H37F3N4O3 — CID 167521916

About N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane

N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane (PubChem CID 167521916) has the molecular formula C21H37F3N4O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane
• PubChem CID: 167521916
• Molecular Formula: C21H37F3N4O3
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.28
• IUPAC Name: N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane
• SMILES: CC.CC(C#N)NC=O.CC(C)C.O=C(CNC(=O)C(F)(F)F)N1CCC2(CCC2)C1
• InChI: InChI=1S/C11H15F3N2O2.C4H6N2O.C4H10.C2H6/c12-11(13,14)9(18)15-6-8(17)16-5-4-10(7-16)2-1-3-10;1-4(2-5)6-3-7;1-4(2)3;1-2/h1-7H2,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3
• InChIKey: DMQZYKGUQYPDRT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane?

The IUPAC name of N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane (CID 167521916) is N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane.

What is the SMILES notation for N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane?

The canonical SMILES for N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane is CC.CC(C#N)NC=O.CC(C)C.O=C(CNC(=O)C(F)(F)F)N1CCC2(CCC2)C1.

What is the InChIKey of N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane?

The InChIKey is DMQZYKGUQYPDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C4H6N2O.C4H10.C2H6/c12-11(13,14)9(18)15-6-8(17)16-5-4-10(7-16)2-1-3-10;1-4(2-5)6-3-7;1-4(2)3;1-2/h1-7H2,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3.

What are the key properties of N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane?

N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane has a molecular weight of 450.55 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane is sourced from PubChem (CID 167521916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).