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

C23H25F3N6O — CID 11751492

IUPAC1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine
SMILESCC(n1nnnc1CCN1CCN(c2ccc(F)cc2)CC1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H25F3N6O/c1-16(23(15-33-23)20-7-4-18(25)14-21(20)26)32-22(27-28-29-32)8-9-30-10-12-31(13-11-30)19-5-2-17(24)3-6-19/h2-7,14,16H,8-13,15H2,1H3
InChIKeyJMDPPTOOYMQYFJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.94
Rot. Bonds7

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

1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine (PubChem CID 11751492) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine
PubChem CID11751492
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine
SMILESCC(n1nnnc1CCN1CCN(c2ccc(F)cc2)CC1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H25F3N6O/c1-16(23(15-33-23)20-7-4-18(25)14-21(20)26)32-22(27-28-29-32)8-9-30-10-12-31(13-11-30)19-5-2-17(24)3-6-19/h2-7,14,16H,8-13,15H2,1H3
InChIKeyJMDPPTOOYMQYFJ-UHFFFAOYSA-N
XLogP2.94
TPSA62.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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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-fluorophenyl)piperazine?
The IUPAC name of 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine (CID 11751492) is 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)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-fluorophenyl)piperazine?
The canonical SMILES for 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine is CC(n1nnnc1CCN1CCN(c2ccc(F)cc2)CC1)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is JMDPPTOOYMQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-16(23(15-33-23)20-7-4-18(25)14-21(20)26)32-22(27-28-29-32)8-9-30-10-12-31(13-11-30)19-5-2-17(24)3-6-19/h2-7,14,16H,8-13,15H2,1H3.
What are the key properties of 1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine?
1-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 458.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-fluorophenyl)piperazine is sourced from PubChem (CID 11751492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).