propan-2-yl (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

C25H40F3N3O5S — CID 140684342

IUPACpropan-2-yl (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
SMILESCC(=O)N1C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C25H40F3N3O5S/c1-15(2)36-24(33)29-14-16(3)31(17(4)32)22-7-6-18(12-23(22)29)19-10-20(25(26,27)28)13-21(11-19)30-8-5-9-37(30,34)35/h15-16,18-23H,5-14H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyTXOPKSFEJFGZDD-JUWQVUAISA-N
MW551.67 g/mol
LogP4.00
Rot. Bonds3

About propan-2-yl (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

propan-2-yl (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 140684342) has the molecular formula C25H40F3N3O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is propan-2-yl (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 Namepropan-2-yl (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 CID140684342
Molecular FormulaC25H40F3N3O5S
Molecular Weight551.67 g/mol
Exact Mass551.26
IUPAC Namepropan-2-yl (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
SMILESCC(=O)N1C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C25H40F3N3O5S/c1-15(2)36-24(33)29-14-16(3)31(17(4)32)22-7-6-18(12-23(22)29)19-10-20(25(26,27)28)13-21(11-19)30-8-5-9-37(30,34)35/h15-16,18-23H,5-14H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyTXOPKSFEJFGZDD-JUWQVUAISA-N
XLogP4.00
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 140684342) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 CC(=O)N1C2CCC(C3CC(N4CCCS4(=O)=O)CC(C(F)(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (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 TXOPKSFEJFGZDD-JUWQVUAISA-N. The full InChI is InChI=1S/C25H40F3N3O5S/c1-15(2)36-24(33)29-14-16(3)31(17(4)32)22-7-6-18(12-23(22)29)19-10-20(25(26,27)28)13-21(11-19)30-8-5-9-37(30,34)35/h15-16,18-23H,5-14H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of propan-2-yl (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?
propan-2-yl (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 551.67 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (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 140684342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).