1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium

C20H30FN6+ — CID 6985994

IUPAC1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H29FN6/c1-2-7-19(20-22-23-24-27(20)16-8-3-4-9-16)26-14-12-25(13-15-26)18-11-6-5-10-17(18)21/h5-6,10-11,16,19H,2-4,7-9,12-15H2,1H3/p+1/t19-/m0/s1
InChIKeyZVFNTPHUFQNXLT-IBGZPJMESA-O
MW373.50 g/mol
LogP2.17
Rot. Bonds6

About 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium

1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium (PubChem CID 6985994) has the molecular formula C20H30FN6+ and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium
PubChem CID6985994
Molecular FormulaC20H30FN6+
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H29FN6/c1-2-7-19(20-22-23-24-27(20)16-8-3-4-9-16)26-14-12-25(13-15-26)18-11-6-5-10-17(18)21/h5-6,10-11,16,19H,2-4,7-9,12-15H2,1H3/p+1/t19-/m0/s1
InChIKeyZVFNTPHUFQNXLT-IBGZPJMESA-O
XLogP2.17
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazine chloride
CID 53313628
1-(2-fluorophenyl)-4-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7384242
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383579
1-[1-(1-cyclopentyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 647944
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-phenylpiperazin-1-ium
CID 7383550
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7383565
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)pentyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384018
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
CID 1443305
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-cyclopentylpiperazine-1,4-diium
CID 7383587
1-cyclohexyl-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]piperazine-1,4-diium
CID 7383721
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383783

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium (CID 6985994) is 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium is CCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium?
The InChIKey is ZVFNTPHUFQNXLT-IBGZPJMESA-O. The full InChI is InChI=1S/C20H29FN6/c1-2-7-19(20-22-23-24-27(20)16-8-3-4-9-16)26-14-12-25(13-15-26)18-11-6-5-10-17(18)21/h5-6,10-11,16,19H,2-4,7-9,12-15H2,1H3/p+1/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium?
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium has a molecular weight of 373.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 6985994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).