5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

C33H42FN7O8 — CID 56945964

About 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56945964) has the molecular formula C33H42FN7O8 and a molecular weight of 683.74 g/mol. Its IUPAC name is 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 56945964
• Molecular Formula: C33H42FN7O8
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.31
• IUPAC Name: 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
• InChI: InChI=1S/C33H42FN7O8/c34-10-11-41-24-27(37-38-41)25-48-23-22-47-21-20-46-19-18-45-17-16-39-12-14-40(15-13-39)33(30(42)35-32(44)36-31(33)43)26-6-8-29(9-7-26)49-28-4-2-1-3-5-28/h1-9,24H,10-23,25H2,(H2,35,36,42,43,44)
• InChIKey: HSWKOBISGMUSTR-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 158.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 56945964) is 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1.

What is the InChIKey of 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is HSWKOBISGMUSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN7O8/c34-10-11-41-24-27(37-38-41)25-48-23-22-47-21-20-46-19-18-45-17-16-39-12-14-40(15-13-39)33(30(42)35-32(44)36-31(33)43)26-6-8-29(9-7-26)49-28-4-2-1-3-5-28/h1-9,24H,10-23,25H2,(H2,35,36,42,43,44).

What are the key properties of 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 683.74 g/mol, XLogP of 1.49, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56945964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).