3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C27H41F3N4O5S — CID 134133050

About 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 134133050) has the molecular formula C27H41F3N4O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134133050
• Molecular Formula: C27H41F3N4O5S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.27
• IUPAC Name: 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H40N4O3S.C2HF3O2/c1-27(2)33(31,32)28(18-19-7-4-3-5-8-19)13-14-29-23-11-12-24(29)17-22(16-23)20-9-6-10-21(15-20)25(26)30;3-2(4,5)1(6)7/h6,9-10,15,19,22-24H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,26,30);(H,6,7)/t22?,23-,24+
• InChIKey: KCVJLNHJKMIUCV-YQVZAVCDSA-N
• XLogP: 3.82
• TPSA: 124.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 134133050) is 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is KCVJLNHJKMIUCV-YQVZAVCDSA-N. The full InChI is InChI=1S/C25H40N4O3S.C2HF3O2/c1-27(2)33(31,32)28(18-19-7-4-3-5-8-19)13-14-29-23-11-12-24(29)17-22(16-23)20-9-6-10-21(15-20)25(26)30;3-2(4,5)1(6)7/h6,9-10,15,19,22-24H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,26,30);(H,6,7)/t22?,23-,24+;.

What are the key properties of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.71 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134133050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).