1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium

C21H26ClFN6+2 — CID 7396598

IUPAC1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24ClFN6/c1-2-27-11-13-28(14-12-27)20(17-5-7-18(22)8-6-17)21-24-25-26-29(21)15-16-3-9-19(23)10-4-16/h3-10,20H,2,11-15H2,1H3/p+2/t20-/m0/s1
InChIKeyNQMKFYLZLMRUJF-FQEVSTJZSA-P
MW416.93 g/mol
LogP0.41
Rot. Bonds6

About 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium

1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium (PubChem CID 7396598) has the molecular formula C21H26ClFN6+2 and a molecular weight of 416.93 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
PubChem CID7396598
Molecular FormulaC21H26ClFN6+2
Molecular Weight416.93 g/mol
Exact Mass416.19
IUPAC Name1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24ClFN6/c1-2-27-11-13-28(14-12-27)20(17-5-7-18(22)8-6-17)21-24-25-26-29(21)15-16-3-9-19(23)10-4-16/h3-10,20H,2,11-15H2,1H3/p+2/t20-/m0/s1
InChIKeyNQMKFYLZLMRUJF-FQEVSTJZSA-P
XLogP0.41
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium with MolForge

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Related Compounds

1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396883
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-propylpiperazine-1,4-diium
CID 7140536
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
CID 7396499
1-[(R)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperidine
CID 1433509
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7396452
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium (CID 7396598) is 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is NQMKFYLZLMRUJF-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H24ClFN6/c1-2-27-11-13-28(14-12-27)20(17-5-7-18(22)8-6-17)21-24-25-26-29(21)15-16-3-9-19(23)10-4-16/h3-10,20H,2,11-15H2,1H3/p+2/t20-/m0/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium?
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 416.93 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 7396598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).