1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine

C25H24F3NOS2 — CID 10118441

About 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine

1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine (PubChem CID 10118441) has the molecular formula C25H24F3NOS2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine.

Molecular Properties

• Compound Name: 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine
• PubChem CID: 10118441
• Molecular Formula: C25H24F3NOS2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.13
• IUPAC Name: 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine
• SMILES: FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCCC3)sc1-2
• InChI: InChI=1S/C25H24F3NOS2/c26-25(27,28)17-8-9-20-23(14-17)32-22-7-3-2-6-19(22)21-15-18(31-24(20)21)16-30-13-12-29-10-4-1-5-11-29/h2-3,6-9,14-15H,1,4-5,10-13,16H2
• InChIKey: UNRUZUSAZKIZHT-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine?

The IUPAC name of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine (CID 10118441) is 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine.

What is the SMILES notation for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine?

The canonical SMILES for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine is FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCCC3)sc1-2.

What is the InChIKey of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine?

The InChIKey is UNRUZUSAZKIZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NOS2/c26-25(27,28)17-8-9-20-23(14-17)32-22-7-3-2-6-19(22)21-15-18(31-24(20)21)16-30-13-12-29-10-4-1-5-11-29/h2-3,6-9,14-15H,1,4-5,10-13,16H2.

What are the key properties of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine?

1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine has a molecular weight of 475.60 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine is sourced from PubChem (CID 10118441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).