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

C20H30FN5O3 — CID 72545007

IUPAC1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1
InChIInChI=1S/C20H30FN5O3/c1-27-20-5-3-2-4-19(20)25-9-7-24(8-10-25)16-18-17-26(23-22-18)11-13-29-15-14-28-12-6-21/h2-5,17H,6-16H2,1H3
InChIKeyBGXXETBYBGTKEP-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.61
Rot. Bonds12

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

1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 72545007) has the molecular formula C20H30FN5O3 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID72545007
Molecular FormulaC20H30FN5O3
Molecular Weight407.49 g/mol
Exact Mass407.23
IUPAC Name1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1
InChIInChI=1S/C20H30FN5O3/c1-27-20-5-3-2-4-19(20)25-9-7-24(8-10-25)16-18-17-26(23-22-18)11-13-29-15-14-28-12-6-21/h2-5,17H,6-16H2,1H3
InChIKeyBGXXETBYBGTKEP-UHFFFAOYSA-N
XLogP1.61
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine (CID 72545007) is 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1.
What is the InChIKey of 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is BGXXETBYBGTKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O3/c1-27-20-5-3-2-4-19(20)25-9-7-24(8-10-25)16-18-17-26(23-22-18)11-13-29-15-14-28-12-6-21/h2-5,17H,6-16H2,1H3.
What are the key properties of 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 407.49 g/mol, XLogP of 1.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 72545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).