1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine

C24H28F2N6O2 — CID 11465562

IUPAC1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(CCc3nnn(C(C)C4(c5ccc(F)cc5F)CO4)n3)CC2)cc1
InChIInChI=1S/C24H28F2N6O2/c1-17(24(16-34-24)21-8-3-18(25)15-22(21)26)32-28-23(27-29-32)9-10-30-11-13-31(14-12-30)19-4-6-20(33-2)7-5-19/h3-8,15,17H,9-14,16H2,1-2H3
InChIKeyCLLXSVVIWLYYGO-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.81
Rot. Bonds8

About 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine

1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 11465562) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine
PubChem CID11465562
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(CCc3nnn(C(C)C4(c5ccc(F)cc5F)CO4)n3)CC2)cc1
InChIInChI=1S/C24H28F2N6O2/c1-17(24(16-34-24)21-8-3-18(25)15-22(21)26)32-28-23(27-29-32)9-10-30-11-13-31(14-12-30)19-4-6-20(33-2)7-5-19/h3-8,15,17H,9-14,16H2,1-2H3
InChIKeyCLLXSVVIWLYYGO-UHFFFAOYSA-N
XLogP2.81
TPSA71.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-{[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 648069
1-[[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-(2-methoxy-phenyl)-methyl]-4-phenyl-piperazine
CID 6603072
1-(2-Fluoro-phenyl)-4-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(2-methoxy-phenyl)-methyl]-piperazine
CID 6603463
1-[[1-(2-Methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-phenylpiperazine
CID 646313
1-(2-Fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 651162
1-[(1-Cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 3208642
1-[(1-Tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 3208911
1-[(2-Fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209173
1-[(4-Fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 3209297
1-[(4-Fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209298
1-(4-Fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 3209348
1-[(2-Fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 3209376

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine (CID 11465562) is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(CCc3nnn(C(C)C4(c5ccc(F)cc5F)CO4)n3)CC2)cc1.
What is the InChIKey of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is CLLXSVVIWLYYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-17(24(16-34-24)21-8-3-18(25)15-22(21)26)32-28-23(27-29-32)9-10-30-11-13-31(14-12-30)19-4-6-20(33-2)7-5-19/h3-8,15,17H,9-14,16H2,1-2H3.
What are the key properties of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 470.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 11465562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).