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

C24H31FN6O — CID 3209173

IUPAC1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H31FN6O/c1-5-24(2,3)31-23(26-27-28-31)22(20-8-6-7-9-21(20)25)30-16-14-29(15-17-30)18-10-12-19(32-4)13-11-18/h6-13,22H,5,14-17H2,1-4H3
InChIKeyUJHWHSBSCGFCGJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.88
Rot. Bonds7

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

1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3209173) has the molecular formula C24H31FN6O and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3209173
Molecular FormulaC24H31FN6O
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H31FN6O/c1-5-24(2,3)31-23(26-27-28-31)22(20-8-6-7-9-21(20)25)30-16-14-29(15-17-30)18-10-12-19(32-4)13-11-18/h6-13,22H,5,14-17H2,1-4H3
InChIKeyUJHWHSBSCGFCGJ-UHFFFAOYSA-N
XLogP3.88
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (CID 3209173) is 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is CCC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is UJHWHSBSCGFCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-5-24(2,3)31-23(26-27-28-31)22(20-8-6-7-9-21(20)25)30-16-14-29(15-17-30)18-10-12-19(32-4)13-11-18/h6-13,22H,5,14-17H2,1-4H3.
What are the key properties of 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 438.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3209173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).