1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium

C22H29FN6+2 — CID 7396590

IUPAC1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@@H](c2ccc(C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6/c1-3-27-12-14-28(15-13-27)21(19-8-4-17(2)5-9-19)22-24-25-26-29(22)16-18-6-10-20(23)11-7-18/h4-11,21H,3,12-16H2,1-2H3/p+2/t21-/m0/s1
InChIKeyXSKPYFPCMPDVGV-NRFANRHFSA-P
MW396.51 g/mol
LogP0.06
Rot. Bonds6

About 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium

1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 7396590) has the molecular formula C22H29FN6+2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID7396590
Molecular FormulaC22H29FN6+2
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@@H](c2ccc(C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6/c1-3-27-12-14-28(15-13-27)21(19-8-4-17(2)5-9-19)22-24-25-26-29(22)16-18-6-10-20(23)11-7-18/h4-11,21H,3,12-16H2,1-2H3/p+2/t21-/m0/s1
InChIKeyXSKPYFPCMPDVGV-NRFANRHFSA-P
XLogP0.06
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396883
1-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-propylpiperazine-1,4-diium
CID 7140536
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
CID 7396499
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7396452
1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium (CID 7396590) is 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium is CC[NH+]1CC[NH+]([C@@H](c2ccc(C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is XSKPYFPCMPDVGV-NRFANRHFSA-P. The full InChI is InChI=1S/C22H27FN6/c1-3-27-12-14-28(15-13-27)21(19-8-4-17(2)5-9-19)22-24-25-26-29(22)16-18-6-10-20(23)11-7-18/h4-11,21H,3,12-16H2,1-2H3/p+2/t21-/m0/s1.
What are the key properties of 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 396.51 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7396590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).