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

C26H41F3N2O5S — CID 118080542

IUPAC[3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCCC(C(F)(F)F)C2)C[C@@H]1C
InChIInChI=1S/C26H41F3N2O5S/c1-16-15-30(25(33)36-21-6-4-5-20(14-21)26(27,28)29)24-13-19(9-12-23(24)31(16)17(2)32)18-7-10-22(11-8-18)37(3,34)35/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyQBTKASZRTIHIMK-LLADYLFFSA-N
MW550.68 g/mol
LogP4.94
Rot. Bonds3

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

[3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 118080542) has the molecular formula C26H41F3N2O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118080542
Molecular FormulaC26H41F3N2O5S
Molecular Weight550.68 g/mol
Exact Mass550.27
IUPAC Name[3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCCC(C(F)(F)F)C2)C[C@@H]1C
InChIInChI=1S/C26H41F3N2O5S/c1-16-15-30(25(33)36-21-6-4-5-20(14-21)26(27,28)29)24-13-19(9-12-23(24)31(16)17(2)32)18-7-10-22(11-8-18)37(3,34)35/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyQBTKASZRTIHIMK-LLADYLFFSA-N
XLogP4.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-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 [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118080542) is [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCCC(C(F)(F)F)C2)C[C@@H]1C.
What is the InChIKey of [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is QBTKASZRTIHIMK-LLADYLFFSA-N. The full InChI is InChI=1S/C26H41F3N2O5S/c1-16-15-30(25(33)36-21-6-4-5-20(14-21)26(27,28)29)24-13-19(9-12-23(24)31(16)17(2)32)18-7-10-22(11-8-18)37(3,34)35/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1.
What are the key properties of [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
[3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)cyclohexyl] (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).