1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde

C26H29F3N6O3 — CID 142338226

About 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde

1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde (PubChem CID 142338226) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde
• PubChem CID: 142338226
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde
• SMILES: O=Cc1ccc(F)cc1.[H]/N=C(\C)c1ccc(-c2noc(C3CCN(C(=O)CNC)CC3(F)F)n2)cc1NC
• InChI: InChI=1S/C19H24F2N6O2.C7H5FO/c1-11(22)13-5-4-12(8-15(13)24-3)17-25-18(29-26-17)14-6-7-27(10-19(14,20)21)16(28)9-23-2;8-7-3-1-6(5-9)2-4-7/h4-5,8,14,22-24H,6-7,9-10H2,1-3H3;1-5H/b22-11+
• InChIKey: XCFMKSJUECFXAQ-RCIYGFKVSA-N
• XLogP: 3.97
• TPSA: 124.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde?

The IUPAC name of 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde (CID 142338226) is 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde.

What is the SMILES notation for 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde?

The canonical SMILES for 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde is O=Cc1ccc(F)cc1.[H]/N=C(\C)c1ccc(-c2noc(C3CCN(C(=O)CNC)CC3(F)F)n2)cc1NC.

What is the InChIKey of 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde?

The InChIKey is XCFMKSJUECFXAQ-RCIYGFKVSA-N. The full InChI is InChI=1S/C19H24F2N6O2.C7H5FO/c1-11(22)13-5-4-12(8-15(13)24-3)17-25-18(29-26-17)14-6-7-27(10-19(14,20)21)16(28)9-23-2;8-7-3-1-6(5-9)2-4-7/h4-5,8,14,22-24H,6-7,9-10H2,1-3H3;1-5H/b22-11+;.

What are the key properties of 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde?

1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde has a molecular weight of 530.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone;4-fluorobenzaldehyde is sourced from PubChem (CID 142338226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).