5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

C27H31FN6O7 — CID 56945854

IUPAC5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C27H31FN6O7/c28-10-12-38-14-16-40-17-15-39-13-11-34-19-21(32-33-34)18-29-27(24(35)30-26(37)31-25(27)36)20-6-8-23(9-7-20)41-22-4-2-1-3-5-22/h1-9,19,29H,10-18H2,(H2,30,31,35,36,37)
InChIKeyAPJIPTNFOKEMIQ-UHFFFAOYSA-N
MW570.58 g/mol
LogP1.44
Rot. Bonds17

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

5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56945854) has the molecular formula C27H31FN6O7 and a molecular weight of 570.58 g/mol. Its IUPAC name is 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID56945854
Molecular FormulaC27H31FN6O7
Molecular Weight570.58 g/mol
Exact Mass570.22
IUPAC Name5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C27H31FN6O7/c28-10-12-38-14-16-40-17-15-39-13-11-34-19-21(32-33-34)18-29-27(24(35)30-26(37)31-25(27)36)20-6-8-23(9-7-20)41-22-4-2-1-3-5-22/h1-9,19,29H,10-18H2,(H2,30,31,35,36,37)
InChIKeyAPJIPTNFOKEMIQ-UHFFFAOYSA-N
XLogP1.44
TPSA154.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 56945854) is 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is APJIPTNFOKEMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O7/c28-10-12-38-14-16-40-17-15-39-13-11-34-19-21(32-33-34)18-29-27(24(35)30-26(37)31-25(27)36)20-6-8-23(9-7-20)41-22-4-2-1-3-5-22/h1-9,19,29H,10-18H2,(H2,30,31,35,36,37).
What are the key properties of 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 570.58 g/mol, XLogP of 1.44, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56945854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).