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

C23H26F2N6O — CID 11751037

IUPAC1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine
SMILESCC(n1nnc(CCN2CCN(c3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H26F2N6O/c1-17(23(16-32-23)20-8-7-18(24)15-21(20)25)31-27-22(26-28-31)9-10-29-11-13-30(14-12-29)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3
InChIKeyMIHKBOQNNNJWQY-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.80
Rot. Bonds7

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

1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine (PubChem CID 11751037) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine
PubChem CID11751037
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine
SMILESCC(n1nnc(CCN2CCN(c3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H26F2N6O/c1-17(23(16-32-23)20-8-7-18(24)15-21(20)25)31-27-22(26-28-31)9-10-29-11-13-30(14-12-29)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3
InChIKeyMIHKBOQNNNJWQY-UHFFFAOYSA-N
XLogP2.80
TPSA62.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.80
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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Related Compounds

1-[2-[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 11178603
1-(3-Chlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11190696
1-(4-Chlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11213657
1-(4-Chlorophenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11213658
1-[2-[1-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine
CID 11236021
1-(2-Chlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11248515
1-(2,4-Dichlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11260722
1-[2-[1-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 11306753
1-[2-[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(2-methoxyphenyl)piperazine
CID 11363397
1-(3-Chlorophenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11385970
1-Benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11387005
1-Benzyl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11396872

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-phenylpiperazine?
The IUPAC name of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine (CID 11751037) is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine?
The canonical SMILES for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine is CC(n1nnc(CCN2CCN(c3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine?
The InChIKey is MIHKBOQNNNJWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-17(23(16-32-23)20-8-7-18(24)15-21(20)25)31-27-22(26-28-31)9-10-29-11-13-30(14-12-29)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3.
What are the key properties of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine?
1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine has a molecular weight of 440.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-phenylpiperazine is sourced from PubChem (CID 11751037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).