(8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

C30H33F3N2O3S — CID 167269673

About (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

(8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane (PubChem CID 167269673) has the molecular formula C30H33F3N2O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

• Compound Name: (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
• PubChem CID: 167269673
• Molecular Formula: C30H33F3N2O3S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.22
• IUPAC Name: (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
• SMILES: COCC1C(c2ccc(-c3cccc(C)c3)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12
• InChI: InChI=1S/C30H33F3N2O3S/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-34(16-5-6-17-35(26)27(29)20-38-2)39(36,37)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,18,26-27,29H,5-6,16-17,19-20H2,1-2H3/t26-,27?,29?/m0/s1
• InChIKey: KUIIAGNLDOESLK-JLBRLKOWSA-N
• XLogP: 5.95
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?

The IUPAC name of (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane (CID 167269673) is (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane.

What is the SMILES notation for (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?

The canonical SMILES for (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane is COCC1C(c2ccc(-c3cccc(C)c3)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12.

What is the InChIKey of (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?

The InChIKey is KUIIAGNLDOESLK-JLBRLKOWSA-N. The full InChI is InChI=1S/C30H33F3N2O3S/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-34(16-5-6-17-35(26)27(29)20-38-2)39(36,37)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,18,26-27,29H,5-6,16-17,19-20H2,1-2H3/t26-,27?,29?/m0/s1.

What are the key properties of (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?

(8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 558.67 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 167269673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).