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

C30H32F4N2O3S — CID 122651529

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

(8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane (PubChem CID 122651529) has the molecular formula C30H32F4N2O3S and a molecular weight of 576.66 g/mol. Its IUPAC name is (8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

• Compound Name: (8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
• PubChem CID: 122651529
• Molecular Formula: C30H32F4N2O3S
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.21
• IUPAC Name: (8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
• SMILES: COC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3C(F)(F)F)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12
• InChI: InChI=1S/C30H32F4N2O3S/c1-20-8-3-4-11-27(20)40(37,38)35-16-5-6-17-36-25(18-35)28(26(36)19-39-2)22-14-12-21(13-15-22)23-9-7-10-24(31)29(23)30(32,33)34/h3-4,7-15,25-26,28H,5-6,16-19H2,1-2H3/t25-,26+,28-/m0/s1
• InChIKey: ZKMZMCBNEFZNJL-REUBFRLUSA-N
• XLogP: 6.09
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane (CID 122651529) is (8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane.

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

The canonical SMILES for (8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane is COC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3C(F)(F)F)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12.

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

The InChIKey is ZKMZMCBNEFZNJL-REUBFRLUSA-N. The full InChI is InChI=1S/C30H32F4N2O3S/c1-20-8-3-4-11-27(20)40(37,38)35-16-5-6-17-36-25(18-35)28(26(36)19-39-2)22-14-12-21(13-15-22)23-9-7-10-24(31)29(23)30(32,33)34/h3-4,7-15,25-26,28H,5-6,16-19H2,1-2H3/t25-,26+,28-/m0/s1.

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

(8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 576.66 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 122651529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).