1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine

C31H36F3N3O2S — CID 135212890

About 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine

1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine (PubChem CID 135212890) has the molecular formula C31H36F3N3O2S and a molecular weight of 571.71 g/mol. Its IUPAC name is 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine
• PubChem CID: 135212890
• Molecular Formula: C31H36F3N3O2S
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.25
• IUPAC Name: 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine
• SMILES: CNCC1[C@@H](c2ccc(-c3cccc(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12
• InChI: InChI=1S/C31H36F3N3O2S/c1-21-9-8-10-25(22(21)2)23-13-15-24(16-14-23)30-27(19-35-3)37-18-7-6-17-36(20-28(30)37)40(38,39)29-12-5-4-11-26(29)31(32,33)34/h4-5,8-16,27-28,30,35H,6-7,17-20H2,1-3H3/t27?,28-,30+/m0/s1
• InChIKey: ZHSOXQIMXIROHG-BZMMJGTGSA-N
• XLogP: 5.83
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine?

The IUPAC name of 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine (CID 135212890) is 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine.

What is the SMILES notation for 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine?

The canonical SMILES for 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine is CNCC1[C@@H](c2ccc(-c3cccc(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12.

What is the InChIKey of 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine?

The InChIKey is ZHSOXQIMXIROHG-BZMMJGTGSA-N. The full InChI is InChI=1S/C31H36F3N3O2S/c1-21-9-8-10-25(22(21)2)23-13-15-24(16-14-23)30-27(19-35-3)37-18-7-6-17-36(20-28(30)37)40(38,39)29-12-5-4-11-26(29)31(32,33)34/h4-5,8-16,27-28,30,35H,6-7,17-20H2,1-3H3/t27?,28-,30+/m0/s1.

What are the key properties of 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine?

1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine has a molecular weight of 571.71 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine is sourced from PubChem (CID 135212890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).