1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine

C27H28F2N6 — CID 155529238

IUPAC1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine
SMILESFc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N6/c28-23-12-13-25(24(29)20-23)34-18-16-33(17-19-34)14-7-15-35-27(30-31-32-35)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2
InChIKeyYTUVTNYLAHMQMH-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.34
Rot. Bonds8

About 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine

1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine (PubChem CID 155529238) has the molecular formula C27H28F2N6 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine
PubChem CID155529238
Molecular FormulaC27H28F2N6
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine
SMILESFc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N6/c28-23-12-13-25(24(29)20-23)34-18-16-33(17-19-34)14-7-15-35-27(30-31-32-35)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2
InChIKeyYTUVTNYLAHMQMH-UHFFFAOYSA-N
XLogP4.34
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.34
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-(2,4-difluorophenyl)piperazine?
The IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine (CID 155529238) is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine.
What is the SMILES notation for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine?
The canonical SMILES for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine is Fc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine?
The InChIKey is YTUVTNYLAHMQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6/c28-23-12-13-25(24(29)20-23)34-18-16-33(17-19-34)14-7-15-35-27(30-31-32-35)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-13,20,26H,7,14-19H2.
What are the key properties of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine?
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(2,4-difluorophenyl)piperazine has a molecular weight of 474.56 g/mol, XLogP of 4.34, 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-(2,4-difluorophenyl)piperazine is sourced from PubChem (CID 155529238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).