1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C26H41F3N2O4S — CID 140685071

IUPAC1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)C2CCC(C(F)(F)F)CC2)C[C@@H]1C
InChIInChI=1S/C26H41F3N2O4S/c1-16-15-30(25(33)19-4-9-21(10-5-19)26(27,28)29)24-14-20(8-13-23(24)31(16)17(2)32)18-6-11-22(12-7-18)36(3,34)35/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyIQUPQSDUEJBEJR-LLADYLFFSA-N
MW534.69 g/mol
LogP4.57
Rot. Bonds3

About 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140685071) has the molecular formula C26H41F3N2O4S and a molecular weight of 534.69 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140685071
Molecular FormulaC26H41F3N2O4S
Molecular Weight534.69 g/mol
Exact Mass534.27
IUPAC Name1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)C2CCC(C(F)(F)F)CC2)C[C@@H]1C
InChIInChI=1S/C26H41F3N2O4S/c1-16-15-30(25(33)19-4-9-21(10-5-19)26(27,28)29)24-14-20(8-13-23(24)31(16)17(2)32)18-6-11-22(12-7-18)36(3,34)35/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyIQUPQSDUEJBEJR-LLADYLFFSA-N
XLogP4.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140685071) is 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)C2CCC(C(F)(F)F)CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is IQUPQSDUEJBEJR-LLADYLFFSA-N. The full InChI is InChI=1S/C26H41F3N2O4S/c1-16-15-30(25(33)19-4-9-21(10-5-19)26(27,28)29)24-14-20(8-13-23(24)31(16)17(2)32)18-6-11-22(12-7-18)36(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 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 534.69 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethyl)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140685071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).