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

C21H23FN6O2 — CID 30858027

IUPAC1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H23FN6O2/c1-16-4-2-7-19(12-16)30-15-21(29)27-10-8-26(9-11-27)14-20-23-24-25-28(20)18-6-3-5-17(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3
InChIKeyPYGRRCUFHYMELY-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.83
Rot. Bonds6

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

1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 30858027) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID30858027
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H23FN6O2/c1-16-4-2-7-19(12-16)30-15-21(29)27-10-8-26(9-11-27)14-20-23-24-25-28(20)18-6-3-5-17(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3
InChIKeyPYGRRCUFHYMELY-UHFFFAOYSA-N
XLogP1.83
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (CID 30858027) is 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)c1.
What is the InChIKey of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is PYGRRCUFHYMELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-16-4-2-7-19(12-16)30-15-21(29)27-10-8-26(9-11-27)14-20-23-24-25-28(20)18-6-3-5-17(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3.
What are the key properties of 1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 410.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-methylphenoxy)ethanone is sourced from PubChem (CID 30858027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).