1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium

C23H30FN6O+ — CID 7389235

IUPAC1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29FN6O/c1-3-4-22(23-25-26-27-30(23)17-18-5-7-19(24)8-6-18)29-15-13-28(14-16-29)20-9-11-21(31-2)12-10-20/h5-12,22H,3-4,13-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeyKVUFGSOELGKXIN-QFIPXVFZSA-O
MW425.53 g/mol
LogP2.12
Rot. Bonds8

About 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7389235) has the molecular formula C23H30FN6O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7389235
Molecular FormulaC23H30FN6O+
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29FN6O/c1-3-4-22(23-25-26-27-30(23)17-18-5-7-19(24)8-6-18)29-15-13-28(14-16-29)20-9-11-21(31-2)12-10-20/h5-12,22H,3-4,13-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeyKVUFGSOELGKXIN-QFIPXVFZSA-O
XLogP2.12
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.12
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-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 1446454
1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389350
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
CID 7396499
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
CID 1446489
1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209998
1-(4-fluorophenyl)-4-[(4-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209982
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6986145
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383579
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7388917
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383783

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7389235) is 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium is CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is KVUFGSOELGKXIN-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H29FN6O/c1-3-4-22(23-25-26-27-30(23)17-18-5-7-19(24)8-6-18)29-15-13-28(14-16-29)20-9-11-21(31-2)12-10-20/h5-12,22H,3-4,13-17H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 425.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7389235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).