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

C23H32F2N4O5 — CID 67319131

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

4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-2-methylbenzamide (PubChem CID 67319131) has the molecular formula C23H32F2N4O5 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-2-methylbenzamide
• PubChem CID: 67319131
• Molecular Formula: C23H32F2N4O5
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.23
• IUPAC Name: 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-2-methylbenzamide
• SMILES: Cc1cc(OCCCC2CCN(c3noc(C(C)(F)F)n3)CC2)ccc1C(=O)NCC(O)CO
• InChI: InChI=1S/C23H32F2N4O5/c1-15-12-18(5-6-19(15)20(32)26-13-17(31)14-30)33-11-3-4-16-7-9-29(10-8-16)22-27-21(34-28-22)23(2,24)25/h5-6,12,16-17,30-31H,3-4,7-11,13-14H2,1-2H3,(H,26,32)
• InChIKey: MEJWCJFTAWPVDR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2,3-dihydroxypropyl)-2-methylbenzamide?

The IUPAC name of 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-2-methylbenzamide (CID 67319131) is 4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-2-methylbenzamide?

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

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

The InChIKey is MEJWCJFTAWPVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O5/c1-15-12-18(5-6-19(15)20(32)26-13-17(31)14-30)33-11-3-4-16-7-9-29(10-8-16)22-27-21(34-28-22)23(2,24)25/h5-6,12,16-17,30-31H,3-4,7-11,13-14H2,1-2H3,(H,26,32).

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

4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-2-methylbenzamide has a molecular weight of 482.53 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2,3-dihydroxypropyl)-2-methylbenzamide is sourced from PubChem (CID 67319131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).