1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C26H40F3N3O4S — CID 140684781

About 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684781) has the molecular formula C26H40F3N3O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• PubChem CID: 140684781
• Molecular Formula: C26H40F3N3O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
• InChI: InChI=1S/C26H40F3N3O4S/c1-16-15-30(25(34)18-5-3-6-18)24-13-19(7-8-23(24)32(16)17(2)33)20-11-21(26(27,28)29)14-22(12-20)31-9-4-10-37(31,35)36/h16,18-24H,3-15H2,1-2H3/t16-,19?,20?,21?,22?,23?,24?/m0/s1
• InChIKey: POQWEAZXPIMDTG-RHJYHWIXSA-N
• XLogP: 3.79
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684781) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The InChIKey is POQWEAZXPIMDTG-RHJYHWIXSA-N. The full InChI is InChI=1S/C26H40F3N3O4S/c1-16-15-30(25(34)18-5-3-6-18)24-13-19(7-8-23(24)32(16)17(2)33)20-11-21(26(27,28)29)14-22(12-20)31-9-4-10-37(31,35)36/h16,18-24H,3-15H2,1-2H3/t16-,19?,20?,21?,22?,23?,24?/m0/s1.

What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 547.68 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(cyclobutanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).