1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C24H19ClFN3O3 — CID 54765612

About 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 54765612) has the molecular formula C24H19ClFN3O3 and a molecular weight of 451.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
• PubChem CID: 54765612
• Molecular Formula: C24H19ClFN3O3
• Molecular Weight: 451.89 g/mol
• Exact Mass: 451.11
• IUPAC Name: 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1noc(-c2ccc(-c3ccc(F)nc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C24H19ClFN3O3/c1-14-22(28-24(30)31-15(2)19-5-3-4-6-20(19)25)23(32-29-14)17-9-7-16(8-10-17)18-11-12-21(26)27-13-18/h3-13,15H,1-2H3,(H,28,30)
• InChIKey: VBSSISMBXIPLMJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.89
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 54765612) is 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(-c3ccc(F)nc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The InChIKey is VBSSISMBXIPLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3/c1-14-22(28-24(30)31-15(2)19-5-3-4-6-20(19)25)23(32-29-14)17-9-7-16(8-10-17)18-11-12-21(26)27-13-18/h3-13,15H,1-2H3,(H,28,30).

What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 451.89 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 54765612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).