1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine

C27H29FN6 — CID 155557651

IUPAC1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine
SMILESFc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H29FN6/c28-24-13-7-14-25(21-24)33-19-17-32(18-20-33)15-8-16-34-27(29-30-31-34)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-7,9-14,21,26H,8,15-20H2
InChIKeyMRUQKJACXWGSTF-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.20
Rot. Bonds8

About 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine

1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine (PubChem CID 155557651) has the molecular formula C27H29FN6 and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine
PubChem CID155557651
Molecular FormulaC27H29FN6
Molecular Weight456.57 g/mol
Exact Mass456.24
IUPAC Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine
SMILESFc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H29FN6/c28-24-13-7-14-25(21-24)33-19-17-32(18-20-33)15-8-16-34-27(29-30-31-34)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-7,9-14,21,26H,8,15-20H2
InChIKeyMRUQKJACXWGSTF-UHFFFAOYSA-N
XLogP4.20
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine?
The IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine (CID 155557651) is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine.
What is the SMILES notation for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine?
The canonical SMILES for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine is Fc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine?
The InChIKey is MRUQKJACXWGSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6/c28-24-13-7-14-25(21-24)33-19-17-32(18-20-33)15-8-16-34-27(29-30-31-34)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-7,9-14,21,26H,8,15-20H2.
What are the key properties of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine?
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine has a molecular weight of 456.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3-fluorophenyl)piperazine is sourced from PubChem (CID 155557651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).