1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride

C22H28ClFN6O2 — CID 6603463

IUPAC1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride
SMILESCOCCn1nnnc1C(c1ccccc1OC)N1CCN(c2ccccc2F)CC1.Cl
InChIInChI=1S/C22H27FN6O2.ClH/c1-30-16-15-29-22(24-25-26-29)21(17-7-3-6-10-20(17)31-2)28-13-11-27(12-14-28)19-9-5-4-8-18(19)23;/h3-10,21H,11-16H2,1-2H3;1H
InChIKeyBUMJYXXPUKKYNN-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.80
Rot. Bonds8

About 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride

1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride (PubChem CID 6603463) has the molecular formula C22H28ClFN6O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride
PubChem CID6603463
Molecular FormulaC22H28ClFN6O2
Molecular Weight462.96 g/mol
Exact Mass462.19
IUPAC Name1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride
SMILESCOCCn1nnnc1C(c1ccccc1OC)N1CCN(c2ccccc2F)CC1.Cl
InChIInChI=1S/C22H27FN6O2.ClH/c1-30-16-15-29-22(24-25-26-29)21(17-7-3-6-10-20(17)31-2)28-13-11-27(12-14-28)19-9-5-4-8-18(19)23;/h3-10,21H,11-16H2,1-2H3;1H
InChIKeyBUMJYXXPUKKYNN-UHFFFAOYSA-N
XLogP2.80
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride (CID 6603463) is 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride is COCCn1nnnc1C(c1ccccc1OC)N1CCN(c2ccccc2F)CC1.Cl.
What is the InChIKey of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride?
The InChIKey is BUMJYXXPUKKYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2.ClH/c1-30-16-15-29-22(24-25-26-29)21(17-7-3-6-10-20(17)31-2)28-13-11-27(12-14-28)19-9-5-4-8-18(19)23;/h3-10,21H,11-16H2,1-2H3;1H.
What are the key properties of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride?
1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride has a molecular weight of 462.96 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 6603463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).