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

C30H32F2N6O — CID 11478103

IUPAC1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
SMILESCC(n1nnnc1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C30H32F2N6O/c1-22(30(21-39-30)26-13-12-25(31)20-27(26)32)38-28(33-34-35-38)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
InChIKeyUFEUGPIQEHQABS-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.39
Rot. Bonds9

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

1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (PubChem CID 11478103) has the molecular formula C30H32F2N6O and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
PubChem CID11478103
Molecular FormulaC30H32F2N6O
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Name1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
SMILESCC(n1nnnc1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C30H32F2N6O/c1-22(30(21-39-30)26-13-12-25(31)20-27(26)32)38-28(33-34-35-38)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
InChIKeyUFEUGPIQEHQABS-UHFFFAOYSA-N
XLogP4.39
TPSA62.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.39
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-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (CID 11478103) is 1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is CC(n1nnnc1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-benzhydryl-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The InChIKey is UFEUGPIQEHQABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O/c1-22(30(21-39-30)26-13-12-25(31)20-27(26)32)38-28(33-34-35-38)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-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
1-benzhydryl-4-[2-[1-[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-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is sourced from PubChem (CID 11478103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).