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

C22H27FN6O — CID 3209283

IUPAC1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6O/c1-17-3-5-18(6-4-17)21(22-24-25-26-29(22)15-16-30-2)28-13-11-27(12-14-28)20-9-7-19(23)8-10-20/h3-10,21H,11-16H2,1-2H3
InChIKeySECOCQMMNFJZBH-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.68
Rot. Bonds7

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

1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine (PubChem CID 3209283) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
PubChem CID3209283
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6O/c1-17-3-5-18(6-4-17)21(22-24-25-26-29(22)15-16-30-2)28-13-11-27(12-14-28)20-9-7-19(23)8-10-20/h3-10,21H,11-16H2,1-2H3
InChIKeySECOCQMMNFJZBH-UHFFFAOYSA-N
XLogP2.68
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine (CID 3209283) is 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine is COCCn1nnnc1C(c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The InChIKey is SECOCQMMNFJZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-17-3-5-18(6-4-17)21(22-24-25-26-29(22)15-16-30-2)28-13-11-27(12-14-28)20-9-7-19(23)8-10-20/h3-10,21H,11-16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine has a molecular weight of 410.50 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 3209283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).