1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride

C25H34ClFN6O2 — CID 6603114

IUPAC1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C25H33FN6O2.ClH/c1-6-25(2,3)32-24(27-28-29-32)23(18-7-12-21(33-4)22(17-18)34-5)31-15-13-30(14-16-31)20-10-8-19(26)9-11-20;/h7-12,17,23H,6,13-16H2,1-5H3;1H
InChIKeyJBRNHPYGRLFHOY-UHFFFAOYSA-N
MW505.04 g/mol
LogP4.31
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride

1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride (PubChem CID 6603114) has the molecular formula C25H34ClFN6O2 and a molecular weight of 505.04 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride
PubChem CID6603114
Molecular FormulaC25H34ClFN6O2
Molecular Weight505.04 g/mol
Exact Mass504.24
IUPAC Name1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C25H33FN6O2.ClH/c1-6-25(2,3)32-24(27-28-29-32)23(18-7-12-21(33-4)22(17-18)34-5)31-15-13-30(14-16-31)20-10-8-19(26)9-11-20;/h7-12,17,23H,6,13-16H2,1-5H3;1H
InChIKeyJBRNHPYGRLFHOY-UHFFFAOYSA-N
XLogP4.31
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride (CID 6603114) is 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride is CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride?
The InChIKey is JBRNHPYGRLFHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2.ClH/c1-6-25(2,3)32-24(27-28-29-32)23(18-7-12-21(33-4)22(17-18)34-5)31-15-13-30(14-16-31)20-10-8-19(26)9-11-20;/h7-12,17,23H,6,13-16H2,1-5H3;1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride?
1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride has a molecular weight of 505.04 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 6603114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).