5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole

C25H27F3N4O3 — CID 166456528

IUPAC5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole
SMILESC/C=C(\C=C(/CC)OC(F)(F)F)c1noc(C2CCN(c3ccc4cccc(OC)c4n3)CC2)n1
InChIInChI=1S/C25H27F3N4O3/c1-4-16(15-19(5-2)34-25(26,27)28)23-30-24(35-31-23)18-11-13-32(14-12-18)21-10-9-17-7-6-8-20(33-3)22(17)29-21/h4,6-10,15,18H,5,11-14H2,1-3H3/b16-4+,19-15+
InChIKeyXVHQXHZVRFPABE-JNDCMMIHSA-N
MW488.51 g/mol
LogP6.24
Rot. Bonds7

About 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole

5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole (PubChem CID 166456528) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole
PubChem CID166456528
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole
SMILESC/C=C(\C=C(/CC)OC(F)(F)F)c1noc(C2CCN(c3ccc4cccc(OC)c4n3)CC2)n1
InChIInChI=1S/C25H27F3N4O3/c1-4-16(15-19(5-2)34-25(26,27)28)23-30-24(35-31-23)18-11-13-32(14-12-18)21-10-9-17-7-6-8-20(33-3)22(17)29-21/h4,6-10,15,18H,5,11-14H2,1-3H3/b16-4+,19-15+
InChIKeyXVHQXHZVRFPABE-JNDCMMIHSA-N
XLogP6.24
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole (CID 166456528) is 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole is C/C=C(\C=C(/CC)OC(F)(F)F)c1noc(C2CCN(c3ccc4cccc(OC)c4n3)CC2)n1.
What is the InChIKey of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole?
The InChIKey is XVHQXHZVRFPABE-JNDCMMIHSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-4-16(15-19(5-2)34-25(26,27)28)23-30-24(35-31-23)18-11-13-32(14-12-18)21-10-9-17-7-6-8-20(33-3)22(17)29-21/h4,6-10,15,18H,5,11-14H2,1-3H3/b16-4+,19-15+.
What are the key properties of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole?
5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole has a molecular weight of 488.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4-dien-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 166456528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).