2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide

C30H37FN4O3 — CID 58870752

About 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide

2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide (PubChem CID 58870752) has the molecular formula C30H37FN4O3 and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide
• PubChem CID: 58870752
• Molecular Formula: C30H37FN4O3
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.28
• IUPAC Name: 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide
• SMILES: CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Cc3c(C)noc3C)cc2F)CC1
• InChI: InChI=1S/C30H37FN4O3/c1-5-34(6-2)30(37)29(22-10-8-7-9-11-22)23-14-16-35(17-15-23)27-13-12-24(18-26(27)31)32-28(36)19-25-20(3)33-38-21(25)4/h7-13,18,23,29H,5-6,14-17,19H2,1-4H3,(H,32,36)
• InChIKey: SVBPNVLVQULYRF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?

The IUPAC name of 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide (CID 58870752) is 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide.

What is the SMILES notation for 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?

The canonical SMILES for 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Cc3c(C)noc3C)cc2F)CC1.

What is the InChIKey of 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?

The InChIKey is SVBPNVLVQULYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O3/c1-5-34(6-2)30(37)29(22-10-8-7-9-11-22)23-14-16-35(17-15-23)27-13-12-24(18-26(27)31)32-28(36)19-25-20(3)33-38-21(25)4/h7-13,18,23,29H,5-6,14-17,19H2,1-4H3,(H,32,36).

What are the key properties of 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide?

2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 520.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperidin-4-yl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 58870752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).