6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione

C25H26F3NO4 — CID 91329859

IUPAC6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(OCc3ccc(C(F)(F)F)nc3)cc2)(C2CCCC2)C1
InChIInChI=1S/C25H26F3NO4/c26-25(27,28)22-10-7-18(15-29-22)16-32-21-8-5-17(6-9-21)11-12-24(19-3-1-2-4-19)14-20(30)13-23(31)33-24/h5-10,15,19H,1-4,11-14,16H2
InChIKeyDANNIYZAWIKWSE-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.45
Rot. Bonds7

About 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione (PubChem CID 91329859) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione
PubChem CID91329859
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(OCc3ccc(C(F)(F)F)nc3)cc2)(C2CCCC2)C1
InChIInChI=1S/C25H26F3NO4/c26-25(27,28)22-10-7-18(15-29-22)16-32-21-8-5-17(6-9-21)11-12-24(19-3-1-2-4-19)14-20(30)13-23(31)33-24/h5-10,15,19H,1-4,11-14,16H2
InChIKeyDANNIYZAWIKWSE-UHFFFAOYSA-N
XLogP5.45
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione (CID 91329859) is 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione is O=C1CC(=O)OC(CCc2ccc(OCc3ccc(C(F)(F)F)nc3)cc2)(C2CCCC2)C1.
What is the InChIKey of 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione?
The InChIKey is DANNIYZAWIKWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c26-25(27,28)22-10-7-18(15-29-22)16-32-21-8-5-17(6-9-21)11-12-24(19-3-1-2-4-19)14-20(30)13-23(31)33-24/h5-10,15,19H,1-4,11-14,16H2.
What are the key properties of 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione has a molecular weight of 461.48 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).