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

C31H35F4N3O2S — CID 135212673

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

1-[(8R,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine (PubChem CID 135212673) has the molecular formula C31H35F4N3O2S and a molecular weight of 589.70 g/mol. Its IUPAC name is 1-[(8R,10S)-9-[4-(4-fluoro-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,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine
• PubChem CID: 135212673
• Molecular Formula: C31H35F4N3O2S
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1-[(8R,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine
• SMILES: CNC[C@@H]1C(c2ccc(-c3ccc(F)c(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12
• InChI: InChI=1S/C31H35F4N3O2S/c1-20-21(2)26(32)15-14-24(20)22-10-12-23(13-11-22)30-27(18-36-3)38-17-7-6-16-37(19-28(30)38)41(39,40)29-9-5-4-8-25(29)31(33,34)35/h4-5,8-15,27-28,30,36H,6-7,16-19H2,1-3H3/t27-,28+,30?/m1/s1
• InChIKey: ZELSPNLXSNVDFQ-FBMPGHKGSA-N
• XLogP: 5.97
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,10S)-9-[4-(4-fluoro-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,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine (CID 135212673) is 1-[(8R,10S)-9-[4-(4-fluoro-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,10S)-9-[4-(4-fluoro-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,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine is CNC[C@@H]1C(c2ccc(-c3ccc(F)c(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12.

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

The InChIKey is ZELSPNLXSNVDFQ-FBMPGHKGSA-N. The full InChI is InChI=1S/C31H35F4N3O2S/c1-20-21(2)26(32)15-14-24(20)22-10-12-23(13-11-22)30-27(18-36-3)38-17-7-6-16-37(19-28(30)38)41(39,40)29-9-5-4-8-25(29)31(33,34)35/h4-5,8-15,27-28,30,36H,6-7,16-19H2,1-3H3/t27-,28+,30?/m1/s1.

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

1-[(8R,10S)-9-[4-(4-fluoro-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 589.70 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,10S)-9-[4-(4-fluoro-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 135212673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).