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

C26H29ClF2N6O3 — CID 142573657

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

4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 142573657) has the molecular formula C26H29ClF2N6O3 and a molecular weight of 547.01 g/mol. Its IUPAC name is 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

• Compound Name: 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone
• PubChem CID: 142573657
• Molecular Formula: C26H29ClF2N6O3
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.20
• IUPAC Name: 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone
• SMILES: O=Cc1ccc(Cl)cc1.[H]/N=C(\C)c1ccc(-c2noc(C3CCN(C(=O)CNC)CC3(F)F)n2)cc1NC
• InChI: InChI=1S/C19H24F2N6O2.C7H5ClO/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: SHMFKJLMURDHLO-RCIYGFKVSA-N
• XLogP: 4.49
• 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	547.01
LogP ≤ 5	4.49
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 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone?

The IUPAC name of 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone (CID 142573657) is 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone.

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

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

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

The InChIKey is SHMFKJLMURDHLO-RCIYGFKVSA-N. The full InChI is InChI=1S/C19H24F2N6O2.C7H5ClO/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 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone?

4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 547.01 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 142573657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).