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

C22H27F2N6+ — CID 7384096

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N6/c1-22(2,3)30-21(25-26-27-30)20(16-4-6-17(23)7-5-16)29-14-12-28(13-15-29)19-10-8-18(24)9-11-19/h4-11,20H,12-15H2,1-3H3/p+1/t20-/m0/s1
InChIKeyHRRQIYCBSAFBQG-FQEVSTJZSA-O
MW413.50 g/mol
LogP2.20
Rot. Bonds4

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

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (PubChem CID 7384096) has the molecular formula C22H27F2N6+ and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
PubChem CID7384096
Molecular FormulaC22H27F2N6+
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N6/c1-22(2,3)30-21(25-26-27-30)20(16-4-6-17(23)7-5-16)29-14-12-28(13-15-29)19-10-8-18(24)9-11-19/h4-11,20H,12-15H2,1-3H3/p+1/t20-/m0/s1
InChIKeyHRRQIYCBSAFBQG-FQEVSTJZSA-O
XLogP2.20
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium with MolForge

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
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-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 7384196
4-[(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 3208928
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(4-fluorophenyl)piperazine
CID 1443711
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7382923
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208953
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-[(R)-(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389479
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383943

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (CID 7384096) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The InChIKey is HRRQIYCBSAFBQG-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H26F2N6/c1-22(2,3)30-21(25-26-27-30)20(16-4-6-17(23)7-5-16)29-14-12-28(13-15-29)19-10-8-18(24)9-11-19/h4-11,20H,12-15H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium has a molecular weight of 413.50 g/mol, XLogP of 2.20, 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-(4-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 7384096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).