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

C29H36FN5O3 — CID 16667181

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

2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide (PubChem CID 16667181) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
• PubChem CID: 16667181
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
• SMILES: CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Cc3c(C)noc3C)cc2F)CC1
• InChI: InChI=1S/C29H36FN5O3/c1-5-33(6-2)29(37)28(22-10-8-7-9-11-22)35-16-14-34(15-17-35)26-13-12-23(18-25(26)30)31-27(36)19-24-20(3)32-38-21(24)4/h7-13,18,28H,5-6,14-17,19H2,1-4H3,(H,31,36)
• InChIKey: ABUDMCZYSZRCBM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide (CID 16667181) is 2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide.

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

The canonical SMILES for 2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Cc3c(C)noc3C)cc2F)CC1.

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

The InChIKey is ABUDMCZYSZRCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-5-33(6-2)29(37)28(22-10-8-7-9-11-22)35-16-14-34(15-17-35)26-13-12-23(18-25(26)30)31-27(36)19-24-20(3)32-38-21(24)4/h7-13,18,28H,5-6,14-17,19H2,1-4H3,(H,31,36).

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

2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 521.64 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 16667181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).