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

C27H32F2N6O3 — CID 142753196

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

2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753196) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142753196
• Molecular Formula: C27H32F2N6O3
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: 2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• SMILES: C=CCNC(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(CCC)n4)cn3)CC2)cc1F
• InChI: InChI=1S/C27H32F2N6O3/c1-3-6-23-33-25(34-38-23)19-16-31-27(32-17-19)35-11-8-18(9-12-35)7-5-13-37-20-14-21(28)24(22(29)15-20)26(36)30-10-4-2/h4,14-18H,2-3,5-13H2,1H3,(H,30,36)
• InChIKey: SOGNWXAHPPYXAG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 106.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753196) is 2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

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

The canonical SMILES for 2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is C=CCNC(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(CCC)n4)cn3)CC2)cc1F.

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

The InChIKey is SOGNWXAHPPYXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-3-6-23-33-25(34-38-23)19-16-31-27(32-17-19)35-11-8-18(9-12-35)7-5-13-37-20-14-21(28)24(22(29)15-20)26(36)30-10-4-2/h4,14-18H,2-3,5-13H2,1H3,(H,30,36).

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

2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 526.59 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-prop-2-enyl-4-[3-[1-[5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).