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

C39H47FN8O8 — CID 56946168

IUPAC5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]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(CCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIInChI=1S/C39H47FN8O8/c40-35-34(10-6-15-41-35)55-22-5-4-7-31-29-48(45-44-31)21-24-53-26-28-54-27-25-52-23-20-46-16-18-47(19-17-46)39(36(49)42-38(51)43-37(39)50)30-11-13-33(14-12-30)56-32-8-2-1-3-9-32/h1-3,6,8-15,29H,4-5,7,16-28H2,(H2,42,43,49,50,51)
InChIKeyPTJXSKQZLWNDNB-UHFFFAOYSA-N
MW774.85 g/mol
LogP2.94
Rot. Bonds22

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

5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56946168) has the molecular formula C39H47FN8O8 and a molecular weight of 774.85 g/mol. Its IUPAC name is 5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]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-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID56946168
Molecular FormulaC39H47FN8O8
Molecular Weight774.85 g/mol
Exact Mass774.35
IUPAC Name5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]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(CCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIInChI=1S/C39H47FN8O8/c40-35-34(10-6-15-41-35)55-22-5-4-7-31-29-48(45-44-31)21-24-53-26-28-54-27-25-52-23-20-46-16-18-47(19-17-46)39(36(49)42-38(51)43-37(39)50)30-11-13-33(14-12-30)56-32-8-2-1-3-9-32/h1-3,6,8-15,29H,4-5,7,16-28H2,(H2,42,43,49,50,51)
InChIKeyPTJXSKQZLWNDNB-UHFFFAOYSA-N
XLogP2.94
TPSA171.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.85
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]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-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 56946168) is 5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]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-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]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-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]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(CCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)CC2)C(=O)N1.
What is the InChIKey of 5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PTJXSKQZLWNDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN8O8/c40-35-34(10-6-15-41-35)55-22-5-4-7-31-29-48(45-44-31)21-24-53-26-28-54-27-25-52-23-20-46-16-18-47(19-17-46)39(36(49)42-38(51)43-37(39)50)30-11-13-33(14-12-30)56-32-8-2-1-3-9-32/h1-3,6,8-15,29H,4-5,7,16-28H2,(H2,42,43,49,50,51).
What are the key properties of 5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 774.85 g/mol, XLogP of 2.94, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56946168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).