1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine

C22H27FN6 — CID 53300964

IUPAC1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6/c1-2-3-13-29-22(24-25-26-29)21(18-7-5-4-6-8-18)28-16-14-27(15-17-28)20-11-9-19(23)10-12-20/h4-12,21H,2-3,13-17H2,1H3
InChIKeySEAFIPWTKHDGCW-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.52
Rot. Bonds7

About 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine

1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine (PubChem CID 53300964) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine
PubChem CID53300964
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6/c1-2-3-13-29-22(24-25-26-29)21(18-7-5-4-6-8-18)28-16-14-27(15-17-28)20-11-9-19(23)10-12-20/h4-12,21H,2-3,13-17H2,1H3
InChIKeySEAFIPWTKHDGCW-UHFFFAOYSA-N
XLogP3.52
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine (CID 53300964) is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine is CCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is SEAFIPWTKHDGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-2-3-13-29-22(24-25-26-29)21(18-7-5-4-6-8-18)28-16-14-27(15-17-28)20-11-9-19(23)10-12-20/h4-12,21H,2-3,13-17H2,1H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine?
1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 394.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 53300964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).