4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide

C27H32F2N6O4 — CID 142753083

About 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide

4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide (PubChem CID 142753083) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide
• PubChem CID: 142753083
• Molecular Formula: C27H32F2N6O4
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(C5CC5)n4)cn3)CC2)cc1F
• InChI: InChI=1S/C27H32F2N6O4/c1-37-12-8-30-25(36)23-21(28)13-20(14-22(23)29)38-11-2-3-17-6-9-35(10-7-17)27-31-15-19(16-32-27)24-33-26(39-34-24)18-4-5-18/h13-18H,2-12H2,1H3,(H,30,36)
• InChIKey: UYQWUJLSYYXTSD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 115.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide (CID 142753083) is 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(C5CC5)n4)cn3)CC2)cc1F.

What is the InChIKey of 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide?

The InChIKey is UYQWUJLSYYXTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-37-12-8-30-25(36)23-21(28)13-20(14-22(23)29)38-11-2-3-17-6-9-35(10-7-17)27-31-15-19(16-32-27)24-33-26(39-34-24)18-4-5-18/h13-18H,2-12H2,1H3,(H,30,36).

What are the key properties of 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide?

4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 542.59 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2,6-difluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 142753083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).