ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C24H38F3N3O5S — CID 140684633

IUPACethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC21
InChIInChI=1S/C24H38F3N3O5S/c1-4-35-23(32)28-14-15(2)30(16(3)31)21-7-6-17(12-22(21)28)18-10-19(24(25,26)27)13-20(11-18)29-8-5-9-36(29,33)34/h15,17-22H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyYXRRMPHRGDAEGX-HHGQWEQISA-N
MW537.65 g/mol
LogP3.62
Rot. Bonds3

About ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684633) has the molecular formula C24H38F3N3O5S and a molecular weight of 537.65 g/mol. Its IUPAC name is ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684633
Molecular FormulaC24H38F3N3O5S
Molecular Weight537.65 g/mol
Exact Mass537.25
IUPAC Nameethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC21
InChIInChI=1S/C24H38F3N3O5S/c1-4-35-23(32)28-14-15(2)30(16(3)31)21-7-6-17(12-22(21)28)18-10-19(24(25,26)27)13-20(11-18)29-8-5-9-36(29,33)34/h15,17-22H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyYXRRMPHRGDAEGX-HHGQWEQISA-N
XLogP3.62
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684633) is ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC21.
What is the InChIKey of ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is YXRRMPHRGDAEGX-HHGQWEQISA-N. The full InChI is InChI=1S/C24H38F3N3O5S/c1-4-35-23(32)28-14-15(2)30(16(3)31)21-7-6-17(12-22(21)28)18-10-19(24(25,26)27)13-20(11-18)29-8-5-9-36(29,33)34/h15,17-22H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 537.65 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).