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

C24H24F2N2O2S — CID 54673308

IUPACmethyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C24H24F2N2O2S/c1-30-24(29)22-14-17(16-31-22)15-27-10-12-28(13-11-27)23(18-2-6-20(25)7-3-18)19-4-8-21(26)9-5-19/h2-9,14,16,23H,10-13,15H2,1H3
InChIKeyOETIZAXIPMRTKU-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.72
Rot. Bonds6

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

methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 54673308) has the molecular formula C24H24F2N2O2S and a molecular weight of 442.53 g/mol. Its IUPAC name is methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID54673308
Molecular FormulaC24H24F2N2O2S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC Namemethyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C24H24F2N2O2S/c1-30-24(29)22-14-17(16-31-22)15-27-10-12-28(13-11-27)23(18-2-6-20(25)7-3-18)19-4-8-21(26)9-5-19/h2-9,14,16,23H,10-13,15H2,1H3
InChIKeyOETIZAXIPMRTKU-UHFFFAOYSA-N
XLogP4.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate (CID 54673308) is methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is OETIZAXIPMRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2S/c1-30-24(29)22-14-17(16-31-22)15-27-10-12-28(13-11-27)23(18-2-6-20(25)7-3-18)19-4-8-21(26)9-5-19/h2-9,14,16,23H,10-13,15H2,1H3.
What are the key properties of methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 54673308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).