1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium

C24H32FN6+ — CID 7387964

IUPAC1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(C)cc1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H31FN6/c1-5-24(3,4)31-23(26-27-28-31)22(19-12-10-18(2)11-13-19)30-16-14-29(15-17-30)21-9-7-6-8-20(21)25/h6-13,22H,5,14-17H2,1-4H3/p+1/t22-/m1/s1
InChIKeyOILYLUGWHWKZQG-JOCHJYFZSA-O
MW423.56 g/mol
LogP2.76
Rot. Bonds6

About 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium

1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium (PubChem CID 7387964) has the molecular formula C24H32FN6+ and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
PubChem CID7387964
Molecular FormulaC24H32FN6+
Molecular Weight423.56 g/mol
Exact Mass423.27
IUPAC Name1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(C)cc1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H31FN6/c1-5-24(3,4)31-23(26-27-28-31)22(19-12-10-18(2)11-13-19)30-16-14-29(15-17-30)21-9-7-6-8-20(21)25/h6-13,22H,5,14-17H2,1-4H3/p+1/t22-/m1/s1
InChIKeyOILYLUGWHWKZQG-JOCHJYFZSA-O
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium with MolForge

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Related Compounds

1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066
1-(2-fluorophenyl)-4-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7384242
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7391340
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
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-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7242551
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium (CID 7387964) is 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium is CCC(C)(C)n1nnnc1[C@@H](c1ccc(C)cc1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is OILYLUGWHWKZQG-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H31FN6/c1-5-24(3,4)31-23(26-27-28-31)22(19-12-10-18(2)11-13-19)30-16-14-29(15-17-30)21-9-7-6-8-20(21)25/h6-13,22H,5,14-17H2,1-4H3/p+1/t22-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium?
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 423.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 7387964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).