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

C30H34F2N2O2 — CID 21295705

IUPACethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H34F2N2O2/c1-2-36-30(35)29-22-33(21-23-7-4-3-5-8-23)19-20-34(29)18-6-9-28(24-10-14-26(31)15-11-24)25-12-16-27(32)17-13-25/h3-5,7-8,10-17,28-29H,2,6,9,18-22H2,1H3
InChIKeyPJSSQPCALQHBRC-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.63
Rot. Bonds10

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

ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate (PubChem CID 21295705) has the molecular formula C30H34F2N2O2 and a molecular weight of 492.61 g/mol. Its IUPAC name is ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
PubChem CID21295705
Molecular FormulaC30H34F2N2O2
Molecular Weight492.61 g/mol
Exact Mass492.26
IUPAC Nameethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H34F2N2O2/c1-2-36-30(35)29-22-33(21-23-7-4-3-5-8-23)19-20-34(29)18-6-9-28(24-10-14-26(31)15-11-24)25-12-16-27(32)17-13-25/h3-5,7-8,10-17,28-29H,2,6,9,18-22H2,1H3
InChIKeyPJSSQPCALQHBRC-UHFFFAOYSA-N
XLogP5.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate (CID 21295705) is ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
The InChIKey is PJSSQPCALQHBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-2-36-30(35)29-22-33(21-23-7-4-3-5-8-23)19-20-34(29)18-6-9-28(24-10-14-26(31)15-11-24)25-12-16-27(32)17-13-25/h3-5,7-8,10-17,28-29H,2,6,9,18-22H2,1H3.
What are the key properties of ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate?
ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate is sourced from PubChem (CID 21295705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).