1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine

C29H32F2N2O2 — CID 11972015

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
InChIInChI=1S/C29H32F2N2O2/c30-26-11-7-23(8-12-26)28(24-9-13-27(31)14-10-24)33-19-17-32(18-20-33)16-4-15-29(34-21-22-35-29)25-5-2-1-3-6-25/h1-3,5-14,28H,4,15-22H2
InChIKeyBEGLRDXJHCXOJY-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.35
Rot. Bonds8

About 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine

1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine (PubChem CID 11972015) has the molecular formula C29H32F2N2O2 and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
PubChem CID11972015
Molecular FormulaC29H32F2N2O2
Molecular Weight478.58 g/mol
Exact Mass478.24
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
InChIInChI=1S/C29H32F2N2O2/c30-26-11-7-23(8-12-26)28(24-9-13-27(31)14-10-24)33-19-17-32(18-20-33)16-4-15-29(34-21-22-35-29)25-5-2-1-3-6-25/h1-3,5-14,28H,4,15-22H2
InChIKeyBEGLRDXJHCXOJY-UHFFFAOYSA-N
XLogP5.35
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine (CID 11972015) is 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine is Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine?
The InChIKey is BEGLRDXJHCXOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O2/c30-26-11-7-23(8-12-26)28(24-9-13-27(31)14-10-24)33-19-17-32(18-20-33)16-4-15-29(34-21-22-35-29)25-5-2-1-3-6-25/h1-3,5-14,28H,4,15-22H2.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine?
1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine has a molecular weight of 478.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine is sourced from PubChem (CID 11972015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).