1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium

C22H27F2N6+ — CID 7389249

IUPAC1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
SMILESCC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N6/c1-16(2)21(22-25-26-27-30(22)15-17-3-5-18(23)6-4-17)29-13-11-28(12-14-29)20-9-7-19(24)8-10-20/h3-10,16,21H,11-15H2,1-2H3/p+1/t21-/m0/s1
InChIKeyLZGNAMFGWJOGLH-NRFANRHFSA-O
MW413.50 g/mol
LogP2.10
Rot. Bonds6

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

1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium (PubChem CID 7389249) has the molecular formula C22H27F2N6+ and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
PubChem CID7389249
Molecular FormulaC22H27F2N6+
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
SMILESCC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N6/c1-16(2)21(22-25-26-27-30(22)15-17-3-5-18(23)6-4-17)29-13-11-28(12-14-29)20-9-7-19(24)8-10-20/h3-10,16,21H,11-15H2,1-2H3/p+1/t21-/m0/s1
InChIKeyLZGNAMFGWJOGLH-NRFANRHFSA-O
XLogP2.10
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389239
1-(4-fluorophenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389357
1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389574
(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
CID 7140684
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(4-fluorophenyl)piperazine
CID 1446070
1-(4-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3675225
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
CID 1446489
1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389362
4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]morpholine
CID 3823345
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
The IUPAC name of 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium (CID 7389249) is 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium is CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
The InChIKey is LZGNAMFGWJOGLH-NRFANRHFSA-O. The full InChI is InChI=1S/C22H26F2N6/c1-16(2)21(22-25-26-27-30(22)15-17-3-5-18(23)6-4-17)29-13-11-28(12-14-29)20-9-7-19(24)8-10-20/h3-10,16,21H,11-15H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium has a molecular weight of 413.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium is sourced from PubChem (CID 7389249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).