ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

C20H22F2N2O2 — CID 1044024

IUPACethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N2O2/c1-2-26-20(25)24-13-11-23(12-14-24)19(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,19H,2,11-14H2,1H3
InChIKeyPXZLSBWCVUPWCE-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.83
Rot. Bonds4

About ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 1044024) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID1044024
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Nameethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N2O2/c1-2-26-20(25)24-13-11-23(12-14-24)19(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,19H,2,11-14H2,1H3
InChIKeyPXZLSBWCVUPWCE-UHFFFAOYSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 1044024) is ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is PXZLSBWCVUPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-2-26-20(25)24-13-11-23(12-14-24)19(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,19H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 1044024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).