1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C24H25F5N6O — CID 11420808

About 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 11420808) has the molecular formula C24H25F5N6O and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

• Compound Name: 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• PubChem CID: 11420808
• Molecular Formula: C24H25F5N6O
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.20
• IUPAC Name: 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• SMILES: CC(n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)C1(c2ccc(F)cc2F)CO1
• InChI: InChI=1S/C24H25F5N6O/c1-16(23(15-36-23)20-6-5-18(25)14-21(20)26)35-31-22(30-32-35)7-8-33-9-11-34(12-10-33)19-4-2-3-17(13-19)24(27,28)29/h2-6,13-14,16H,7-12,15H2,1H3
• InChIKey: MYJNHEUKZSXTNT-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 62.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-[3-(trifluoromethyl)phenyl]piperazine?

The IUPAC name of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 11420808) is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

What is the SMILES notation for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?

The canonical SMILES for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CC(n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)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-[3-(trifluoromethyl)phenyl]piperazine?

The InChIKey is MYJNHEUKZSXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N6O/c1-16(23(15-36-23)20-6-5-18(25)14-21(20)26)35-31-22(30-32-35)7-8-33-9-11-34(12-10-33)19-4-2-3-17(13-19)24(27,28)29/h2-6,13-14,16H,7-12,15H2,1H3.

What are the key properties of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?

1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 508.50 g/mol, XLogP of 3.82, 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-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 11420808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).