4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

C26H27F8N3O4S — CID 163442842

About 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163442842) has the molecular formula C26H27F8N3O4S and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 163442842
• Molecular Formula: C26H27F8N3O4S
• Molecular Weight: 629.57 g/mol
• Exact Mass: 629.16
• IUPAC Name: 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC12CN(CCCS(=O)CCCC(F)(F)C(F)(F)F)C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
• InChI: InChI=1S/C26H27F8N3O4S/c1-22-13-36(8-4-10-42(40)9-3-7-24(27,28)26(32,33)34)14-23(2,41-22)19-18(22)20(38)37(21(19)39)16-6-5-15(12-35)17(11-16)25(29,30)31/h5-6,11,18-19H,3-4,7-10,13-14H2,1-2H3/t18-,19?,22-,23?,42?/m1/s1
• InChIKey: AZZPJAVVULLVGH-JGWWKHRHSA-N
• XLogP: 4.66
• TPSA: 90.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 163442842) is 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is CC12CN(CCCS(=O)CCCC(F)(F)C(F)(F)F)C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12.

What is the InChIKey of 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is AZZPJAVVULLVGH-JGWWKHRHSA-N. The full InChI is InChI=1S/C26H27F8N3O4S/c1-22-13-36(8-4-10-42(40)9-3-7-24(27,28)26(32,33)34)14-23(2,41-22)19-18(22)20(38)37(21(19)39)16-6-5-15(12-35)17(11-16)25(29,30)31/h5-6,11,18-19H,3-4,7-10,13-14H2,1-2H3/t18-,19?,22-,23?,42?/m1/s1.

What are the key properties of 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?

4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 629.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163442842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).