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

C25H34F2N4O4 — CID 58354776

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

4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide (PubChem CID 58354776) has the molecular formula C25H34F2N4O4 and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
• PubChem CID: 58354776
• Molecular Formula: C25H34F2N4O4
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.25
• IUPAC Name: 4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
• SMILES: Cc1cc(OCCCC2CCN(c3noc(C4CC(F)(F)C4)n3)CC2)ccc1C(=O)N[C@H](C)CO
• InChI: InChI=1S/C25H34F2N4O4/c1-16-12-20(5-6-21(16)22(33)28-17(2)15-32)34-11-3-4-18-7-9-31(10-8-18)24-29-23(35-30-24)19-13-25(26,27)14-19/h5-6,12,17-19,32H,3-4,7-11,13-15H2,1-2H3,(H,28,33)/t17-/m1/s1
• InChIKey: MVTQBSVGFBYVOF-QGZVFWFLSA-N
• XLogP: 4.08
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	4.08
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-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide?

The IUPAC name of 4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide (CID 58354776) is 4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide.

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

The canonical SMILES for 4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3noc(C4CC(F)(F)C4)n3)CC2)ccc1C(=O)N[C@H](C)CO.

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

The InChIKey is MVTQBSVGFBYVOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34F2N4O4/c1-16-12-20(5-6-21(16)22(33)28-17(2)15-32)34-11-3-4-18-7-9-31(10-8-18)24-29-23(35-30-24)19-13-25(26,27)14-19/h5-6,12,17-19,32H,3-4,7-11,13-15H2,1-2H3,(H,28,33)/t17-/m1/s1.

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

4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide has a molecular weight of 492.57 g/mol, XLogP of 4.08, 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-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 58354776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).