1-[(2S)-4-(cyclopropanecarbonyl)-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

C25H38F3N3O4S — CID 140684599

About 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 140684599) has the molecular formula C25H38F3N3O4S and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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: 140684599
• Molecular Formula: C25H38F3N3O4S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.25
• IUPAC Name: 1-[(2S)-4-(cyclopropanecarbonyl)-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)C2CC2)C[C@@H]1C
• InChI: InChI=1S/C25H38F3N3O4S/c1-15-14-29(24(33)17-4-5-17)23-12-18(6-7-22(23)31(15)16(2)32)19-10-20(25(26,27)28)13-21(11-19)30-8-3-9-36(30,34)35/h15,17-23H,3-14H2,1-2H3/t15-,18?,19?,20?,21?,22?,23?/m0/s1
• InChIKey: GYTPUXJGOPWLBC-CGJOOPGJSA-N
• XLogP: 3.40
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 140684599) is 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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)C2CC2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-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 GYTPUXJGOPWLBC-CGJOOPGJSA-N. The full InChI is InChI=1S/C25H38F3N3O4S/c1-15-14-29(24(33)17-4-5-17)23-12-18(6-7-22(23)31(15)16(2)32)19-10-20(25(26,27)28)13-21(11-19)30-8-3-9-36(30,34)35/h15,17-23H,3-14H2,1-2H3/t15-,18?,19?,20?,21?,22?,23?/m0/s1.

What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 533.66 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(cyclopropanecarbonyl)-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 140684599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).