2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide

C26H31FN6O4 — CID 142753255

About 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide

2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide (PubChem CID 142753255) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide
• PubChem CID: 142753255
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide
• SMILES: CC(=O)CCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4noc(C)n4)cn3)CC2)cc1F
• InChI: InChI=1S/C26H31FN6O4/c1-17(34)7-10-28-25(35)22-6-5-21(14-23(22)27)36-13-3-4-19-8-11-33(12-9-19)26-29-15-20(16-30-26)24-31-18(2)37-32-24/h5-6,14-16,19H,3-4,7-13H2,1-2H3,(H,28,35)
• InChIKey: WGSDNRLWRMQSHQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 123.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.76
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 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide?

The IUPAC name of 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide (CID 142753255) is 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide.

What is the SMILES notation for 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide?

The canonical SMILES for 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide is CC(=O)CCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4noc(C)n4)cn3)CC2)cc1F.

What is the InChIKey of 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide?

The InChIKey is WGSDNRLWRMQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-17(34)7-10-28-25(35)22-6-5-21(14-23(22)27)36-13-3-4-19-8-11-33(12-9-19)26-29-15-20(16-30-26)24-31-18(2)37-32-24/h5-6,14-16,19H,3-4,7-13H2,1-2H3,(H,28,35).

What are the key properties of 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide?

2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide has a molecular weight of 510.57 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide is sourced from PubChem (CID 142753255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).