ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate

C25H26F2N2O2S — CID 89474453

IUPACethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C25H26F2N2O2S/c1-2-31-25(30)23-12-11-22(32-23)17-28-13-15-29(16-14-28)24(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-12,24H,2,13-17H2,1H3
InChIKeyNZAROTJSMKNCKD-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.11
Rot. Bonds7

About ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate

ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 89474453) has the molecular formula C25H26F2N2O2S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID89474453
Molecular FormulaC25H26F2N2O2S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C25H26F2N2O2S/c1-2-31-25(30)23-12-11-22(32-23)17-28-13-15-29(16-14-28)24(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-12,24H,2,13-17H2,1H3
InChIKeyNZAROTJSMKNCKD-UHFFFAOYSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate (CID 89474453) is ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is NZAROTJSMKNCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O2S/c1-2-31-25(30)23-12-11-22(32-23)17-28-13-15-29(16-14-28)24(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-12,24H,2,13-17H2,1H3.
What are the key properties of ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 89474453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).