(2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C21H23FN6O2 — CID 30857995

IUPAC(2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN6O2/c1-2-30-19-9-4-3-8-18(19)21(29)27-12-10-26(11-13-27)15-20-23-24-25-28(20)17-7-5-6-16(22)14-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyXLSUZCIONQSSRH-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.16
Rot. Bonds6

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

(2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30857995) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30857995
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN6O2/c1-2-30-19-9-4-3-8-18(19)21(29)27-12-10-26(11-13-27)15-20-23-24-25-28(20)17-7-5-6-16(22)14-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyXLSUZCIONQSSRH-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30857995) is (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is XLSUZCIONQSSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-2-30-19-9-4-3-8-18(19)21(29)27-12-10-26(11-13-27)15-20-23-24-25-28(20)17-7-5-6-16(22)14-17/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 410.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30857995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).