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

C24H28F2N6O2 — CID 11259953

IUPAC1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(CCc3nnnn3C(C)C3(c4ccc(F)cc4F)CO3)CC2)cc1
InChIInChI=1S/C24H28F2N6O2/c1-17(24(16-34-24)21-8-3-18(25)15-22(21)26)32-23(27-28-29-32)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
InChIKeyNCSFBFNPFNZQFR-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.81
Rot. Bonds8

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

1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 11259953) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine
PubChem CID11259953
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(CCc3nnnn3C(C)C3(c4ccc(F)cc4F)CO3)CC2)cc1
InChIInChI=1S/C24H28F2N6O2/c1-17(24(16-34-24)21-8-3-18(25)15-22(21)26)32-23(27-28-29-32)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
InChIKeyNCSFBFNPFNZQFR-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-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
1-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline
CID 4519665
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
1-{[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 648069
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079
1-{(2,4-Dimethoxy-phenyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 649413
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 651386
1-{(4-Methoxy-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 653553
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-3-methyl-butyl}-4-phenyl-piperazine
CID 654297
1-[(2-Methoxyphenyl)-[1-(2-phenylethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine
CID 656175
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-phenyl-piperazine
CID 3208764

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine (CID 11259953) is 1-[2-[1-[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-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(CCc3nnnn3C(C)C3(c4ccc(F)cc4F)CO3)CC2)cc1.
What is the InChIKey of 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is NCSFBFNPFNZQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-17(24(16-34-24)21-8-3-18(25)15-22(21)26)32-23(27-28-29-32)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-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine?
1-[2-[1-[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-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 11259953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).