2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

C26H32F3N3O3 — CID 162370352

IUPAC2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)35-24-8-4-7-23(19-24)31-14-16-32(17-15-31)25(33)34-18-11-21-9-12-30(13-10-21)20-22-5-2-1-3-6-22/h1-8,19,21H,9-18,20H2
InChIKeyOPSNELRJSVEFQA-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.15
Rot. Bonds7

About 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 162370352) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
PubChem CID162370352
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)35-24-8-4-7-23(19-24)31-14-16-32(17-15-31)25(33)34-18-11-21-9-12-30(13-10-21)20-22-5-2-1-3-6-22/h1-8,19,21H,9-18,20H2
InChIKeyOPSNELRJSVEFQA-UHFFFAOYSA-N
XLogP5.15
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (CID 162370352) is 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is O=C(OCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is OPSNELRJSVEFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c27-26(28,29)35-24-8-4-7-23(19-24)31-14-16-32(17-15-31)25(33)34-18-11-21-9-12-30(13-10-21)20-22-5-2-1-3-6-22/h1-8,19,21H,9-18,20H2.
What are the key properties of 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)ethyl 4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162370352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).