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

C23H30FN6O+ — CID 7389259

IUPAC1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(N2CC[NH+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-17(2)22(23-25-26-27-30(23)16-18-4-6-19(24)7-5-18)29-14-12-28(13-15-29)20-8-10-21(31-3)11-9-20/h4-11,17,22H,12-16H2,1-3H3/p+1/t22-/m1/s1
InChIKeyABMCJJCWZHKGDK-JOCHJYFZSA-O
MW425.53 g/mol
LogP1.97
Rot. Bonds7

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

1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7389259) has the molecular formula C23H30FN6O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7389259
Molecular FormulaC23H30FN6O+
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(N2CC[NH+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-17(2)22(23-25-26-27-30(23)16-18-4-6-19(24)7-5-18)29-14-12-28(13-15-29)20-8-10-21(31-3)11-9-20/h4-11,17,22H,12-16H2,1-3H3/p+1/t22-/m1/s1
InChIKeyABMCJJCWZHKGDK-JOCHJYFZSA-O
XLogP1.97
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
CID 1446489
1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389362
1-(4-fluorophenyl)-4-[(4-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209982
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209998
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389239
1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389574
1-(4-fluorophenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389357
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446788
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 1446454
1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7396682

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7389259) is 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium is COc1ccc(N2CC[NH+]([C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is ABMCJJCWZHKGDK-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H29FN6O/c1-17(2)22(23-25-26-27-30(23)16-18-4-6-19(24)7-5-18)29-14-12-28(13-15-29)20-8-10-21(31-3)11-9-20/h4-11,17,22H,12-16H2,1-3H3/p+1/t22-/m1/s1.
What are the key properties of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 425.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7389259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).