5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one

C26H21ClF3N3O3 — CID 14303499

IUPAC5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one
SMILESO=C(CC1(c2ccccc2)C(=O)Oc2ccc(Cl)cc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H21ClF3N3O3/c27-19-7-8-21-20(14-19)25(24(35)36-21,17-4-2-1-3-5-17)15-23(34)33-12-10-32(11-13-33)22-9-6-18(16-31-22)26(28,29)30/h1-9,14,16H,10-13,15H2
InChIKeyODXUXPLKFODWNK-UHFFFAOYSA-N
MW515.92 g/mol
LogP4.70
Rot. Bonds4

About 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one

5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one (PubChem CID 14303499) has the molecular formula C26H21ClF3N3O3 and a molecular weight of 515.92 g/mol. Its IUPAC name is 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one
PubChem CID14303499
Molecular FormulaC26H21ClF3N3O3
Molecular Weight515.92 g/mol
Exact Mass515.12
IUPAC Name5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one
SMILESO=C(CC1(c2ccccc2)C(=O)Oc2ccc(Cl)cc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H21ClF3N3O3/c27-19-7-8-21-20(14-19)25(24(35)36-21,17-4-2-1-3-5-17)15-23(34)33-12-10-32(11-13-33)22-9-6-18(16-31-22)26(28,29)30/h1-9,14,16H,10-13,15H2
InChIKeyODXUXPLKFODWNK-UHFFFAOYSA-N
XLogP4.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one?
The IUPAC name of 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one (CID 14303499) is 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one?
The canonical SMILES for 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one is O=C(CC1(c2ccccc2)C(=O)Oc2ccc(Cl)cc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one?
The InChIKey is ODXUXPLKFODWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3/c27-19-7-8-21-20(14-19)25(24(35)36-21,17-4-2-1-3-5-17)15-23(34)33-12-10-32(11-13-33)22-9-6-18(16-31-22)26(28,29)30/h1-9,14,16H,10-13,15H2.
What are the key properties of 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one?
5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one has a molecular weight of 515.92 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one is sourced from PubChem (CID 14303499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).