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

C30H32F2N6O — CID 11387005

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

1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (PubChem CID 11387005) has the molecular formula C30H32F2N6O and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.

Molecular Properties

• Compound Name: 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
• PubChem CID: 11387005
• Molecular Formula: C30H32F2N6O
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
• SMILES: CC(n1nnc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1
• InChI: InChI=1S/C30H32F2N6O/c1-22(30(21-39-30)26-13-12-25(31)20-27(26)32)38-34-28(33-35-38)14-15-36-16-18-37(19-17-36)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20,22,29H,14-19,21H2,1H3
• InChIKey: NKSOYMYOGCYNPI-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 62.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.39
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-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?

The IUPAC name of 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (CID 11387005) is 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.

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

The canonical SMILES for 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is CC(n1nnc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1.

What is the InChIKey of 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?

The InChIKey is NKSOYMYOGCYNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O/c1-22(30(21-39-30)26-13-12-25(31)20-27(26)32)38-34-28(33-35-38)14-15-36-16-18-37(19-17-36)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20,22,29H,14-19,21H2,1H3.

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

1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine has a molecular weight of 530.62 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is sourced from PubChem (CID 11387005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).