1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine

C23H29FN6O — CID 3208911

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccc(F)cc3)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-5-7-18(24)8-6-17)29-15-13-28(14-16-29)19-9-11-20(31-4)12-10-19/h5-12,21H,13-16H2,1-4H3
InChIKeyBUNGGRIKQGEZNN-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.49
Rot. Bonds5

About 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine

1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3208911) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3208911
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccc(F)cc3)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-5-7-18(24)8-6-17)29-15-13-28(14-16-29)19-9-11-20(31-4)12-10-19/h5-12,21H,13-16H2,1-4H3
InChIKeyBUNGGRIKQGEZNN-UHFFFAOYSA-N
XLogP3.49
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.49
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-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine (CID 3208911) is 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3ccc(F)cc3)c3nnnn3C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is BUNGGRIKQGEZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-5-7-18(24)8-6-17)29-15-13-28(14-16-29)19-9-11-20(31-4)12-10-19/h5-12,21H,13-16H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 424.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3208911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).