1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium

C21H26FN6+ — CID 7389278

IUPAC1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
SMILESCc1ccc(C)c(N2CC[NH+](Cc3nnnn3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25FN6/c1-16-3-4-17(2)20(13-16)27-11-9-26(10-12-27)15-21-23-24-25-28(21)14-18-5-7-19(22)8-6-18/h3-8,13H,9-12,14-15H2,1-2H3/p+1
InChIKeyFHJQKSQNJFAIMA-UHFFFAOYSA-O
MW381.48 g/mol
LogP1.38
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium (PubChem CID 7389278) has the molecular formula C21H26FN6+ and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
PubChem CID7389278
Molecular FormulaC21H26FN6+
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
SMILESCc1ccc(C)c(N2CC[NH+](Cc3nnnn3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25FN6/c1-16-3-4-17(2)20(13-16)27-11-9-26(10-12-27)15-21-23-24-25-28(21)14-18-5-7-19(22)8-6-18/h3-8,13H,9-12,14-15H2,1-2H3/p+1
InChIKeyFHJQKSQNJFAIMA-UHFFFAOYSA-O
XLogP1.38
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389239
1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 43812334
1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 7440851
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7389520
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235
1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium
CID 7440725
N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6942850
1-[(1-benzyltetrazol-5-yl)methyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 1446129
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389503
2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole
CID 7130398
2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 2244823
2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole
CID 7435616

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium (CID 7389278) is 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium is Cc1ccc(C)c(N2CC[NH+](Cc3nnnn3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium?
The InChIKey is FHJQKSQNJFAIMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN6/c1-16-3-4-17(2)20(13-16)27-11-9-26(10-12-27)15-21-23-24-25-28(21)14-18-5-7-19(22)8-6-18/h3-8,13H,9-12,14-15H2,1-2H3/p+1.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium?
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium has a molecular weight of 381.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium is sourced from PubChem (CID 7389278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).