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

C26H41F3N2O5S — CID 140685218

IUPAC1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)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(OC(F)(F)F)CC2)C[C@@H]1C
InChIInChI=1S/C26H41F3N2O5S/c1-16-15-30(25(33)19-4-9-21(10-5-19)36-26(27,28)29)24-14-20(8-13-23(24)31(16)17(2)32)18-6-11-22(12-7-18)37(3,34)35/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyJNHHVOLXJDDUMH-LLADYLFFSA-N
MW550.68 g/mol
LogP4.30
Rot. Bonds4

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

1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140685218) has the molecular formula C26H41F3N2O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)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-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140685218
Molecular FormulaC26H41F3N2O5S
Molecular Weight550.68 g/mol
Exact Mass550.27
IUPAC Name1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)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(OC(F)(F)F)CC2)C[C@@H]1C
InChIInChI=1S/C26H41F3N2O5S/c1-16-15-30(25(33)19-4-9-21(10-5-19)36-26(27,28)29)24-14-20(8-13-23(24)31(16)17(2)32)18-6-11-22(12-7-18)37(3,34)35/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyJNHHVOLXJDDUMH-LLADYLFFSA-N
XLogP4.30
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 118080559
1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140734800
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685185
4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
CID 140684584
oxetan-3-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684788
(4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684481
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685048
1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685019
(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 140737597
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684285
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684421
1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685017

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)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-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140685218) is 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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(OC(F)(F)F)CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is JNHHVOLXJDDUMH-LLADYLFFSA-N. The full InChI is InChI=1S/C26H41F3N2O5S/c1-16-15-30(25(33)19-4-9-21(10-5-19)36-26(27,28)29)24-14-20(8-13-23(24)31(16)17(2)32)18-6-11-22(12-7-18)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 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 550.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140685218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).