1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine

C26H27FN6O — CID 647579

IUPAC1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
SMILESCOc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H27FN6O/c1-34-24-13-9-21(10-14-24)25(32-17-15-31(16-18-32)23-5-3-2-4-6-23)26-28-29-30-33(26)19-20-7-11-22(27)12-8-20/h2-14,25H,15-19H2,1H3
InChIKeyLDUYFILRMTVKOD-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.78
Rot. Bonds7

About 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine

1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine (PubChem CID 647579) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
PubChem CID647579
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
SMILESCOc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H27FN6O/c1-34-24-13-9-21(10-14-24)25(32-17-15-31(16-18-32)23-5-3-2-4-6-23)26-28-29-30-33(26)19-20-7-11-22(27)12-8-20/h2-14,25H,15-19H2,1H3
InChIKeyLDUYFILRMTVKOD-UHFFFAOYSA-N
XLogP3.78
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine (CID 647579) is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine is COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine?
The InChIKey is LDUYFILRMTVKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-34-24-13-9-21(10-14-24)25(32-17-15-31(16-18-32)23-5-3-2-4-6-23)26-28-29-30-33(26)19-20-7-11-22(27)12-8-20/h2-14,25H,15-19H2,1H3.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine?
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine has a molecular weight of 458.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 647579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).