5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole

C28H27F4N3O — CID 143227485

About 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole

5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole (PubChem CID 143227485) has the molecular formula C28H27F4N3O and a molecular weight of 497.54 g/mol. Its IUPAC name is 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole
• PubChem CID: 143227485
• Molecular Formula: C28H27F4N3O
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.21
• IUPAC Name: 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole
• SMILES: C=C/C(F)=C(\C=C/C(C)F)c1oc(C2CCNCC2)nc1C1=CN(c2c(F)cccc2F)C(=C)C=C1
• InChI: InChI=1S/C28H27F4N3O/c1-4-22(30)21(11-8-17(2)29)27-25(34-28(36-27)19-12-14-33-15-13-19)20-10-9-18(3)35(16-20)26-23(31)6-5-7-24(26)32/h4-11,16-17,19,33H,1,3,12-15H2,2H3/b11-8-,22-21-
• InChIKey: FTOOJPYYHRCRAU-RFPINYTOSA-N
• XLogP: 7.13
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole?

The IUPAC name of 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole (CID 143227485) is 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole.

What is the SMILES notation for 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole?

The canonical SMILES for 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole is C=C/C(F)=C(\C=C/C(C)F)c1oc(C2CCNCC2)nc1C1=CN(c2c(F)cccc2F)C(=C)C=C1.

What is the InChIKey of 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole?

The InChIKey is FTOOJPYYHRCRAU-RFPINYTOSA-N. The full InChI is InChI=1S/C28H27F4N3O/c1-4-22(30)21(11-8-17(2)29)27-25(34-28(36-27)19-12-14-33-15-13-19)20-10-9-18(3)35(16-20)26-23(31)6-5-7-24(26)32/h4-11,16-17,19,33H,1,3,12-15H2,2H3/b11-8-,22-21-.

What are the key properties of 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole?

5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole has a molecular weight of 497.54 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole is sourced from PubChem (CID 143227485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).