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

C24H32FN6+ — CID 7389239

IUPAC1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
SMILESCc1ccc(C)c(N2CC[NH+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)c1
InChIInChI=1S/C24H31FN6/c1-17(2)23(24-26-27-28-31(24)16-20-7-9-21(25)10-8-20)30-13-11-29(12-14-30)22-15-18(3)5-6-19(22)4/h5-10,15,17,23H,11-14,16H2,1-4H3/p+1/t23-/m1/s1
InChIKeyXMFUYQJNGRWHLE-HSZRJFAPSA-O
MW423.56 g/mol
LogP2.58
Rot. Bonds6

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

1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium (PubChem CID 7389239) has the molecular formula C24H32FN6+ and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
PubChem CID7389239
Molecular FormulaC24H32FN6+
Molecular Weight423.56 g/mol
Exact Mass423.27
IUPAC Name1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
SMILESCc1ccc(C)c(N2CC[NH+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)c1
InChIInChI=1S/C24H31FN6/c1-17(2)23(24-26-27-28-31(24)16-20-7-9-21(25)10-8-20)30-13-11-29(12-14-30)22-15-18(3)5-6-19(22)4/h5-10,15,17,23H,11-14,16H2,1-4H3/p+1/t23-/m1/s1
InChIKeyXMFUYQJNGRWHLE-HSZRJFAPSA-O
XLogP2.58
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 43812334
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-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278
(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
CID 7140684
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
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]morpholine
CID 3823345
4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
CID 7140417

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium (CID 7389239) is 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium is Cc1ccc(C)c(N2CC[NH+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
The InChIKey is XMFUYQJNGRWHLE-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H31FN6/c1-17(2)23(24-26-27-28-31(24)16-20-7-9-21(25)10-8-20)30-13-11-29(12-14-30)22-15-18(3)5-6-19(22)4/h5-10,15,17,23H,11-14,16H2,1-4H3/p+1/t23-/m1/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium?
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium has a molecular weight of 423.56 g/mol, XLogP of 2.58, 6 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-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium is sourced from PubChem (CID 7389239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).