1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one

C24H34F3NO4S — CID 159383809

About 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one

1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one (PubChem CID 159383809) has the molecular formula C24H34F3NO4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one
• PubChem CID: 159383809
• Molecular Formula: C24H34F3NO4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.22
• IUPAC Name: 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one
• SMILES: CNC1(CC(=O)CC2CC(C(C)(C)S(=O)(=O)c3cccc(OC(F)(F)F)c3)C2)CCCCC1
• InChI: InChI=1S/C24H34F3NO4S/c1-22(2,33(30,31)21-9-7-8-20(15-21)32-24(25,26)27)18-12-17(13-18)14-19(29)16-23(28-3)10-5-4-6-11-23/h7-9,15,17-18,28H,4-6,10-14,16H2,1-3H3
• InChIKey: LLFYAZNDUMDCAZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one?

The IUPAC name of 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one (CID 159383809) is 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one.

What is the SMILES notation for 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one?

The canonical SMILES for 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one is CNC1(CC(=O)CC2CC(C(C)(C)S(=O)(=O)c3cccc(OC(F)(F)F)c3)C2)CCCCC1.

What is the InChIKey of 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one?

The InChIKey is LLFYAZNDUMDCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3NO4S/c1-22(2,33(30,31)21-9-7-8-20(15-21)32-24(25,26)27)18-12-17(13-18)14-19(29)16-23(28-3)10-5-4-6-11-23/h7-9,15,17-18,28H,4-6,10-14,16H2,1-3H3.

What are the key properties of 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one?

1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one has a molecular weight of 489.60 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(methylamino)cyclohexyl]-3-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]propan-2-one is sourced from PubChem (CID 159383809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).