1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium

C24H32FN6+ — CID 7384087

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
SMILESCc1cccc(N2CC[NH+]([C@@H](c3ccc(F)cc3)c3nnnn3C(C)(C)C)CC2)c1C
InChIInChI=1S/C24H31FN6/c1-17-7-6-8-21(18(17)2)29-13-15-30(16-14-29)22(19-9-11-20(25)12-10-19)23-26-27-28-31(23)24(3,4)5/h6-12,22H,13-16H2,1-5H3/p+1/t22-/m0/s1
InChIKeySSFFTBVFHKPXLJ-QFIPXVFZSA-O
MW423.56 g/mol
LogP2.68
Rot. Bonds4

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium (PubChem CID 7384087) has the molecular formula C24H32FN6+ and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
PubChem CID7384087
Molecular FormulaC24H32FN6+
Molecular Weight423.56 g/mol
Exact Mass423.27
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
SMILESCc1cccc(N2CC[NH+]([C@@H](c3ccc(F)cc3)c3nnnn3C(C)(C)C)CC2)c1C
InChIInChI=1S/C24H31FN6/c1-17-7-6-8-21(18(17)2)29-13-15-30(16-14-29)22(19-9-11-20(25)12-10-19)23-26-27-28-31(23)24(3,4)5/h6-12,22H,13-16H2,1-5H3/p+1/t22-/m0/s1
InChIKeySSFFTBVFHKPXLJ-QFIPXVFZSA-O
XLogP2.68
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388423
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7242551
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7098250
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384038
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)pentyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384018
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium (CID 7384087) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium is Cc1cccc(N2CC[NH+]([C@@H](c3ccc(F)cc3)c3nnnn3C(C)(C)C)CC2)c1C.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
The InChIKey is SSFFTBVFHKPXLJ-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H31FN6/c1-17-7-6-8-21(18(17)2)29-13-15-30(16-14-29)22(19-9-11-20(25)12-10-19)23-26-27-28-31(23)24(3,4)5/h6-12,22H,13-16H2,1-5H3/p+1/t22-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium has a molecular weight of 423.56 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium is sourced from PubChem (CID 7384087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).