4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide

C23H32F2N4O4 — CID 76731075

About 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide

4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide (PubChem CID 76731075) has the molecular formula C23H32F2N4O4 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
• PubChem CID: 76731075
• Molecular Formula: C23H32F2N4O4
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.24
• IUPAC Name: 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
• SMILES: Cc1cc(OCCCC2CCN(c3noc(C(C)(F)F)n3)CC2)ccc1C(=O)NC(C)CO
• InChI: InChI=1S/C23H32F2N4O4/c1-15-13-18(6-7-19(15)20(31)26-16(2)14-30)32-12-4-5-17-8-10-29(11-9-17)22-27-21(33-28-22)23(3,24)25/h6-7,13,16-17,30H,4-5,8-12,14H2,1-3H3,(H,26,31)
• InChIKey: INPJOEFEQCQEOK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?

The IUPAC name of 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide (CID 76731075) is 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide.

What is the SMILES notation for 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?

The canonical SMILES for 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3noc(C(C)(F)F)n3)CC2)ccc1C(=O)NC(C)CO.

What is the InChIKey of 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?

The InChIKey is INPJOEFEQCQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O4/c1-15-13-18(6-7-19(15)20(31)26-16(2)14-30)32-12-4-5-17-8-10-29(11-9-17)22-27-21(33-28-22)23(3,24)25/h6-7,13,16-17,30H,4-5,8-12,14H2,1-3H3,(H,26,31).

What are the key properties of 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?

4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide has a molecular weight of 466.53 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 76731075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).