ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate

C23H28F2N2O2 — CID 21295629

IUPACethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H28F2N2O2/c1-2-29-23(28)22-16-26-13-15-27(22)14-3-4-21(17-5-9-19(24)10-6-17)18-7-11-20(25)12-8-18/h5-12,21-22,26H,2-4,13-16H2,1H3
InChIKeyUAVKNBIJLMRGJQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.71
Rot. Bonds8

About ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate

ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate (PubChem CID 21295629) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
PubChem CID21295629
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Nameethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H28F2N2O2/c1-2-29-23(28)22-16-26-13-15-27(22)14-3-4-21(17-5-9-19(24)10-6-17)18-7-11-20(25)12-8-18/h5-12,21-22,26H,2-4,13-16H2,1H3
InChIKeyUAVKNBIJLMRGJQ-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate (CID 21295629) is ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
The InChIKey is UAVKNBIJLMRGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-2-29-23(28)22-16-26-13-15-27(22)14-3-4-21(17-5-9-19(24)10-6-17)18-7-11-20(25)12-8-18/h5-12,21-22,26H,2-4,13-16H2,1H3.
What are the key properties of ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate is sourced from PubChem (CID 21295629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).