N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide

C30H44FN5O4 — CID 18539983

About N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide

N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide (PubChem CID 18539983) has the molecular formula C30H44FN5O4 and a molecular weight of 557.71 g/mol. Its IUPAC name is N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 18539983
• Molecular Formula: C30H44FN5O4
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.34
• IUPAC Name: N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
• InChI: InChI=1S/C30H44FN5O4/c1-21(32-26(37)20-30(2,3)4)29(38)36-15-13-35(14-16-36)12-7-17-39-23-10-11-24(25(31)19-23)28-33-27(40-34-28)18-22-8-5-6-9-22/h10-11,19,21-22H,5-9,12-18,20H2,1-4H3,(H,32,37)
• InChIKey: NDUJIJJACZPXFX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
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 N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide (CID 18539983) is N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide is CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1.

What is the InChIKey of N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?

The InChIKey is NDUJIJJACZPXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN5O4/c1-21(32-26(37)20-30(2,3)4)29(38)36-15-13-35(14-16-36)12-7-17-39-23-10-11-24(25(31)19-23)28-33-27(40-34-28)18-22-8-5-6-9-22/h10-11,19,21-22H,5-9,12-18,20H2,1-4H3,(H,32,37).

What are the key properties of N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?

N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 557.71 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18539983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).