1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium

C23H28FN6O+ — CID 7389080

IUPAC1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
SMILESFc1ccccc1[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H27FN6O/c24-21-11-5-4-10-20(21)22(23-25-26-27-30(23)17-19-9-6-16-31-19)29-14-12-28(13-15-29)18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/p+1/t19-,22-/m0/s1
InChIKeyOQHHYKQFVUJURK-UGKGYDQZSA-O
MW423.52 g/mol
LogP1.49
Rot. Bonds6

About 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium

1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium (PubChem CID 7389080) has the molecular formula C23H28FN6O+ and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
PubChem CID7389080
Molecular FormulaC23H28FN6O+
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
SMILESFc1ccccc1[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H27FN6O/c24-21-11-5-4-10-20(21)22(23-25-26-27-30(23)17-19-9-6-16-31-19)29-14-12-28(13-15-29)18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/p+1/t19-,22-/m0/s1
InChIKeyOQHHYKQFVUJURK-UGKGYDQZSA-O
XLogP1.49
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium with MolForge

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Related Compounds

1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7396111
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
CID 7388793
1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7396157
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 1445928
1-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388864
1-[(1S)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388858
1-benzyl-4-[(R)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625801
1-(4-fluorophenyl)-4-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-phenylmethyl]piperazine
CID 7389056
1-(4-fluorophenyl)-4-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-phenylmethyl]piperazine
CID 7389059
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
1-(4-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388995
1-(4-fluorophenyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine
CID 7388868

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium (CID 7389080) is 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium is Fc1ccccc1[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The InChIKey is OQHHYKQFVUJURK-UGKGYDQZSA-O. The full InChI is InChI=1S/C23H27FN6O/c24-21-11-5-4-10-20(21)22(23-25-26-27-30(23)17-19-9-6-16-31-19)29-14-12-28(13-15-29)18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/p+1/t19-,22-/m0/s1.
What are the key properties of 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium has a molecular weight of 423.52 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7389080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).