1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine

C21H24ClFN6O — CID 3869850

IUPAC1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine
SMILESCOCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24ClFN6O/c1-30-15-14-29-21(24-25-26-29)20(16-6-8-17(22)9-7-16)28-12-10-27(11-13-28)19-5-3-2-4-18(19)23/h2-9,20H,10-15H2,1H3
InChIKeyJEARDBLWHRUMCX-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.02
Rot. Bonds7

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

1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 3869850) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine
PubChem CID3869850
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine
SMILESCOCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24ClFN6O/c1-30-15-14-29-21(24-25-26-29)20(16-6-8-17(22)9-7-16)28-12-10-27(11-13-28)19-5-3-2-4-18(19)23/h2-9,20H,10-15H2,1H3
InChIKeyJEARDBLWHRUMCX-UHFFFAOYSA-N
XLogP3.02
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine (CID 3869850) is 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine is COCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is JEARDBLWHRUMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c1-30-15-14-29-21(24-25-26-29)20(16-6-8-17(22)9-7-16)28-12-10-27(11-13-28)19-5-3-2-4-18(19)23/h2-9,20H,10-15H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine?
1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 430.92 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 3869850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).