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

C26H27FN6O — CID 648069

IUPAC1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H27FN6O/c1-34-24-13-11-23(12-14-24)31-15-17-32(18-16-31)25(21-5-3-2-4-6-21)26-28-29-30-33(26)19-20-7-9-22(27)10-8-20/h2-14,25H,15-19H2,1H3
InChIKeyZNZUODPKZHQOOI-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.78
Rot. Bonds7

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

1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 648069) 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]-phenylmethyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
PubChem CID648069
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H27FN6O/c1-34-24-13-11-23(12-14-24)31-15-17-32(18-16-31)25(21-5-3-2-4-6-21)26-28-29-30-33(26)19-20-7-9-22(27)10-8-20/h2-14,25H,15-19H2,1H3
InChIKeyZNZUODPKZHQOOI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Vofopitant
CID 6918331
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
1-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline
CID 4519665
1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
(2S,3S)-N-[[5-(5-ethyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 45259228
(2S,3S)-N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 45259231
(2S,3S)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 45263832
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 651386
1-{(4-Methoxy-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 653553

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine (CID 648069) is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is ZNZUODPKZHQOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-34-24-13-11-23(12-14-24)31-15-17-32(18-16-31)25(21-5-3-2-4-6-21)26-28-29-30-33(26)19-20-7-9-22(27)10-8-20/h2-14,25H,15-19H2,1H3.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine 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]-phenylmethyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 648069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).