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

C26H32F3N3O3 — CID 135374959

IUPAC2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)35-24-8-6-23(7-9-24)31-15-17-32(18-16-31)25(33)34-19-12-21-10-13-30(14-11-21)20-22-4-2-1-3-5-22/h1-9,21H,10-20H2
InChIKeyWCWPBAWNOJTYTN-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.15
Rot. Bonds7

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

2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 135374959) 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-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
PubChem CID135374959
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESO=C(OCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)35-24-8-6-23(7-9-24)31-15-17-32(18-16-31)25(33)34-19-12-21-10-13-30(14-11-21)20-22-4-2-1-3-5-22/h1-9,21H,10-20H2
InChIKeyWCWPBAWNOJTYTN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (CID 135374959) is 2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is O=C(OCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is WCWPBAWNOJTYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c27-26(28,29)35-24-8-6-23(7-9-24)31-15-17-32(18-16-31)25(33)34-19-12-21-10-13-30(14-11-21)20-22-4-2-1-3-5-22/h1-9,21H,10-20H2.
What are the key properties of 2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
2-(1-benzylpiperidin-4-yl)ethyl 4-[4-(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-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 135374959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).