1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine

C23H29FN6O — CID 1446489

IUPAC1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([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/t22-/m0/s1
InChIKeyABMCJJCWZHKGDK-QFIPXVFZSA-N
MW424.52 g/mol
LogP3.39
Rot. Bonds7

About 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine

1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 1446489) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
PubChem CID1446489
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([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/t22-/m0/s1
InChIKeyABMCJJCWZHKGDK-QFIPXVFZSA-N
XLogP3.39
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446788
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(4-fluorophenyl)piperazine
CID 1446070
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-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 1446454
1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-methylpiperazine
CID 1432518
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 1446486
4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]morpholine
CID 3823345
1-(4-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3675225
1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 3721618
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine (CID 1446489) is 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN([C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)CC2)cc1.
What is the InChIKey of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is ABMCJJCWZHKGDK-QFIPXVFZSA-N. 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/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine?
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 424.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 1446489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).