2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C27H31F3N4O3 — CID 6737178

IUPAC2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCN1CCN(Cc2cc3ccccc3o2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)22-5-7-23(8-6-22)33-13-15-34(16-14-33)26(35)36-18-17-31-9-11-32(12-10-31)20-24-19-21-3-1-2-4-25(21)37-24/h1-8,19H,9-18,20H2
InChIKeyLJYNETXJJMSYFG-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.53
Rot. Bonds6

About 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 6737178) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID6737178
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCN1CCN(Cc2cc3ccccc3o2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)22-5-7-23(8-6-22)33-13-15-34(16-14-33)26(35)36-18-17-31-9-11-32(12-10-31)20-24-19-21-3-1-2-4-25(21)37-24/h1-8,19H,9-18,20H2
InChIKeyLJYNETXJJMSYFG-UHFFFAOYSA-N
XLogP4.53
TPSA52.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 6737178) is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is O=C(OCCN1CCN(Cc2cc3ccccc3o2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is LJYNETXJJMSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c28-27(29,30)22-5-7-23(8-6-22)33-13-15-34(16-14-33)26(35)36-18-17-31-9-11-32(12-10-31)20-24-19-21-3-1-2-4-25(21)37-24/h1-8,19H,9-18,20H2.
What are the key properties of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 516.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 6737178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).