1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine

C26H34FN5O4 — CID 72545239

IUPAC1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1
InChIInChI=1S/C26H34FN5O4/c1-33-26-5-3-2-4-25(26)31-13-11-30(12-14-31)20-22-21-32(29-28-22)23-6-8-24(9-7-23)36-19-18-35-17-16-34-15-10-27/h2-9,21H,10-20H2,1H3
InChIKeyNJTHDWRTKWUXOY-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.98
Rot. Bonds14

About 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine

1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 72545239) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID72545239
Molecular FormulaC26H34FN5O4
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC Name1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1
InChIInChI=1S/C26H34FN5O4/c1-33-26-5-3-2-4-25(26)31-13-11-30(12-14-31)20-22-21-32(29-28-22)23-6-8-24(9-7-23)36-19-18-35-17-16-34-15-10-27/h2-9,21H,10-20H2,1H3
InChIKeyNJTHDWRTKWUXOY-UHFFFAOYSA-N
XLogP2.98
TPSA74.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine (CID 72545239) is 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1.
What is the InChIKey of 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is NJTHDWRTKWUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-33-26-5-3-2-4-25(26)31-13-11-30(12-14-31)20-22-21-32(29-28-22)23-6-8-24(9-7-23)36-19-18-35-17-16-34-15-10-27/h2-9,21H,10-20H2,1H3.
What are the key properties of 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 499.59 g/mol, XLogP of 2.98, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 72545239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).