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

C41H58FN7O12 — CID 56945965

IUPAC5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]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(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIInChI=1S/C41H58FN7O12/c42-10-11-49-32-35(45-46-49)33-60-31-30-59-29-28-58-27-26-57-25-24-56-23-22-55-21-20-54-19-18-53-17-16-47-12-14-48(15-13-47)41(38(50)43-40(52)44-39(41)51)34-6-8-37(9-7-34)61-36-4-2-1-3-5-36/h1-9,32H,10-31,33H2,(H2,43,44,50,51,52)
InChIKeyGGMOCOYDYRCVAH-UHFFFAOYSA-N
MW859.95 g/mol
LogP1.55
Rot. Bonds32

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

5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56945965) has the molecular formula C41H58FN7O12 and a molecular weight of 859.95 g/mol. Its IUPAC name is 5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID56945965
Molecular FormulaC41H58FN7O12
Molecular Weight859.95 g/mol
Exact Mass859.41
IUPAC Name5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]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(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIInChI=1S/C41H58FN7O12/c42-10-11-49-32-35(45-46-49)33-60-31-30-59-29-28-58-27-26-57-25-24-56-23-22-55-21-20-54-19-18-53-17-16-47-12-14-48(15-13-47)41(38(50)43-40(52)44-39(41)51)34-6-8-37(9-7-34)61-36-4-2-1-3-5-36/h1-9,32H,10-31,33H2,(H2,43,44,50,51,52)
InChIKeyGGMOCOYDYRCVAH-UHFFFAOYSA-N
XLogP1.55
TPSA195.53 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 56945965) is 5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]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(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1.
What is the InChIKey of 5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GGMOCOYDYRCVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58FN7O12/c42-10-11-49-32-35(45-46-49)33-60-31-30-59-29-28-58-27-26-57-25-24-56-23-22-55-21-20-54-19-18-53-17-16-47-12-14-48(15-13-47)41(38(50)43-40(52)44-39(41)51)34-6-8-37(9-7-34)61-36-4-2-1-3-5-36/h1-9,32H,10-31,33H2,(H2,43,44,50,51,52).
What are the key properties of 5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 859.95 g/mol, XLogP of 1.55, 32 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56945965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).