1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium

C18H29FN6+2 — CID 7397233

IUPAC1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
SMILESCC(C)CCn1nnnc1[C@@H](c1ccc(F)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C18H27FN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/p+2/t17-/m1/s1
InChIKeyOLTSHDJKALDTBS-QGZVFWFLSA-P
MW348.47 g/mol
LogP-0.64
Rot. Bonds6

About 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium

1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7397233) has the molecular formula C18H29FN6+2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
PubChem CID7397233
Molecular FormulaC18H29FN6+2
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
SMILESCC(C)CCn1nnnc1[C@@H](c1ccc(F)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C18H27FN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/p+2/t17-/m1/s1
InChIKeyOLTSHDJKALDTBS-QGZVFWFLSA-P
XLogP-0.64
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(R)-(2-methoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397256
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
1-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-propylpiperazine-1,4-diium
CID 7140536
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
CID 7396499
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7397481
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 7383860
1-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397433

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium (CID 7397233) is 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium is CC(C)CCn1nnnc1[C@@H](c1ccc(F)cc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is OLTSHDJKALDTBS-QGZVFWFLSA-P. The full InChI is InChI=1S/C18H27FN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/p+2/t17-/m1/s1.
What are the key properties of 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 348.47 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7397233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).