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

C22H27FN6O2 — CID 3209298

IUPAC1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOCCn1nnnc1C(c1ccc(F)cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27FN6O2/c1-30-16-15-29-22(24-25-26-29)21(17-3-5-18(23)6-4-17)28-13-11-27(12-14-28)19-7-9-20(31-2)10-8-19/h3-10,21H,11-16H2,1-2H3
InChIKeyCAFPNUKHOVGMKW-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.38
Rot. Bonds8

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

1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3209298) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3209298
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOCCn1nnnc1C(c1ccc(F)cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27FN6O2/c1-30-16-15-29-22(24-25-26-29)21(17-3-5-18(23)6-4-17)28-13-11-27(12-14-28)19-7-9-20(31-2)10-8-19/h3-10,21H,11-16H2,1-2H3
InChIKeyCAFPNUKHOVGMKW-UHFFFAOYSA-N
XLogP2.38
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (CID 3209298) is 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is COCCn1nnnc1C(c1ccc(F)cc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is CAFPNUKHOVGMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-30-16-15-29-22(24-25-26-29)21(17-3-5-18(23)6-4-17)28-13-11-27(12-14-28)19-7-9-20(31-2)10-8-19/h3-10,21H,11-16H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 426.50 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3209298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).