1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

C21H23FN6O3 — CID 30937631

IUPAC1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H23FN6O3/c1-30-18-5-7-19(8-6-18)31-15-21(29)27-11-9-26(10-12-27)14-20-23-24-25-28(20)17-4-2-3-16(22)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJUJYXXROPVXLMF-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.53
Rot. Bonds7

About 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 30937631) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID30937631
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H23FN6O3/c1-30-18-5-7-19(8-6-18)31-15-21(29)27-11-9-26(10-12-27)14-20-23-24-25-28(20)17-4-2-3-16(22)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJUJYXXROPVXLMF-UHFFFAOYSA-N
XLogP1.53
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858021
2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30936275
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 30858259
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361
ethyl 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937494
2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 30937464
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 30938201
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340397
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 30936733
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30938818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 30937631) is 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is JUJYXXROPVXLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-30-18-5-7-19(8-6-18)31-15-21(29)27-11-9-26(10-12-27)14-20-23-24-25-28(20)17-4-2-3-16(22)13-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 426.45 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 30937631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).