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

C22H26ClFN6O — CID 3209371

IUPAC1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccccc1F)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H26ClFN6O/c1-16-7-8-17(23)15-20(16)28-9-11-29(12-10-28)21(18-5-3-4-6-19(18)24)22-25-26-27-30(22)13-14-31-2/h3-8,15,21H,9-14H2,1-2H3
InChIKeyCXYNYVFEUKBIIA-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.33
Rot. Bonds7

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

1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 3209371) has the molecular formula C22H26ClFN6O and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID3209371
Molecular FormulaC22H26ClFN6O
Molecular Weight444.94 g/mol
Exact Mass444.18
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccccc1F)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C22H26ClFN6O/c1-16-7-8-17(23)15-20(16)28-9-11-29(12-10-28)21(18-5-3-4-6-19(18)24)22-25-26-27-30(22)13-14-31-2/h3-8,15,21H,9-14H2,1-2H3
InChIKeyCXYNYVFEUKBIIA-UHFFFAOYSA-N
XLogP3.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine (CID 3209371) is 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine is COCCn1nnnc1C(c1ccccc1F)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is CXYNYVFEUKBIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O/c1-16-7-8-17(23)15-20(16)28-9-11-29(12-10-28)21(18-5-3-4-6-19(18)24)22-25-26-27-30(22)13-14-31-2/h3-8,15,21H,9-14H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 444.94 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 3209371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).