carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate

C25H24F4N2O6 — CID 91389163

About carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate

carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 91389163) has the molecular formula C25H24F4N2O6 and a molecular weight of 524.47 g/mol. Its IUPAC name is carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate
• PubChem CID: 91389163
• Molecular Formula: C25H24F4N2O6
• Molecular Weight: 524.47 g/mol
• Exact Mass: 524.16
• IUPAC Name: carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cc1onc(-c2ccccc2)c1C(=O)OC(N)=O)C(F)(F)F
• InChI: InChI=1S/C25H24F4N2O6/c1-23(2,16-11-15(26)9-10-17(16)35-3)13-24(34,25(27,28)29)12-18-19(21(32)36-22(30)33)20(31-37-18)14-7-5-4-6-8-14/h4-11,34H,12-13H2,1-3H3,(H2,30,33)
• InChIKey: KOKABBIEUCTYDR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 124.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate?

The IUPAC name of carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate (CID 91389163) is carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1onc(-c2ccccc2)c1C(=O)OC(N)=O)C(F)(F)F.

What is the InChIKey of carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate?

The InChIKey is KOKABBIEUCTYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O6/c1-23(2,16-11-15(26)9-10-17(16)35-3)13-24(34,25(27,28)29)12-18-19(21(32)36-22(30)33)20(31-37-18)14-7-5-4-6-8-14/h4-11,34H,12-13H2,1-3H3,(H2,30,33).

What are the key properties of carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate?

carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 524.47 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 91389163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).