3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C29H42F3N3O6S — CID 175832105

About 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175832105) has the molecular formula C29H42F3N3O6S and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175832105
• Molecular Formula: C29H42F3N3O6S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.27
• IUPAC Name: 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCC(CN(CCN2C3CCC2CC(c2cccc(C(N)=O)c2)C3)C(=O)CS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H41N3O4S.C2HF3O2/c1-19-6-8-20(9-7-19)17-29(26(31)18-35(2,33)34)12-13-30-24-10-11-25(30)16-23(15-24)21-4-3-5-22(14-21)27(28)32;3-2(4,5)1(6)7/h3-5,14,19-20,23-25H,6-13,15-18H2,1-2H3,(H2,28,32);(H,6,7)
• InChIKey: GRRYPKBKVIGDER-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 175832105) is 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CC1CCC(CN(CCN2C3CCC2CC(c2cccc(C(N)=O)c2)C3)C(=O)CS(C)(=O)=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is GRRYPKBKVIGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S.C2HF3O2/c1-19-6-8-20(9-7-19)17-29(26(31)18-35(2,33)34)12-13-30-24-10-11-25(30)16-23(15-24)21-4-3-5-22(14-21)27(28)32;3-2(4,5)1(6)7/h3-5,14,19-20,23-25H,6-13,15-18H2,1-2H3,(H2,28,32);(H,6,7).

What are the key properties of 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 617.73 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175832105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).