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

C44H57FN8O12 — CID 56946063

IUPAC5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIInChI=1S/C44H57FN8O12/c45-40-39(7-4-12-46-40)64-32-31-62-28-27-60-24-22-58-20-18-53-33-36(49-50-53)34-63-30-29-61-26-25-59-23-21-57-19-17-51-13-15-52(16-14-51)44(41(54)47-43(56)48-42(44)55)35-8-10-38(11-9-35)65-37-5-2-1-3-6-37/h1-12,33H,13-32,34H2,(H2,47,48,54,55,56)
InChIKeyLWNWGJXWKYGLPU-UHFFFAOYSA-N
MW908.98 g/mol
LogP2.18
Rot. Bonds31

About 5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56946063) has the molecular formula C44H57FN8O12 and a molecular weight of 908.98 g/mol. Its IUPAC name is 5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID56946063
Molecular FormulaC44H57FN8O12
Molecular Weight908.98 g/mol
Exact Mass908.41
IUPAC Name5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIInChI=1S/C44H57FN8O12/c45-40-39(7-4-12-46-40)64-32-31-62-28-27-60-24-22-58-20-18-53-33-36(49-50-53)34-63-30-29-61-26-25-59-23-21-57-19-17-51-13-15-52(16-14-51)44(41(54)47-43(56)48-42(44)55)35-8-10-38(11-9-35)65-37-5-2-1-3-6-37/h1-12,33H,13-32,34H2,(H2,47,48,54,55,56)
InChIKeyLWNWGJXWKYGLPU-UHFFFAOYSA-N
XLogP2.18
TPSA208.42 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.98
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 56946063) is 5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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(CCOCCOCCOCCOc4cccnc4F)nn3)CC2)C(=O)N1.
What is the InChIKey of 5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LWNWGJXWKYGLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57FN8O12/c45-40-39(7-4-12-46-40)64-32-31-62-28-27-60-24-22-58-20-18-53-33-36(49-50-53)34-63-30-29-61-26-25-59-23-21-57-19-17-51-13-15-52(16-14-51)44(41(54)47-43(56)48-42(44)55)35-8-10-38(11-9-35)65-37-5-2-1-3-6-37/h1-12,33H,13-32,34H2,(H2,47,48,54,55,56).
What are the key properties of 5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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 908.98 g/mol, XLogP of 2.18, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]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 56946063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).