tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate

C25H22Cl2F4N2O4 — CID 126721259

About tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate

tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate (PubChem CID 126721259) has the molecular formula C25H22Cl2F4N2O4 and a molecular weight of 561.36 g/mol. Its IUPAC name is tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate
• PubChem CID: 126721259
• Molecular Formula: C25H22Cl2F4N2O4
• Molecular Weight: 561.36 g/mol
• Exact Mass: 560.09
• IUPAC Name: tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate
• SMILES: C=CN(C(=O)OC(C)(C)C)C(=O)c1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C25H22Cl2F4N2O4/c1-6-33(22(35)36-23(3,4)5)21(34)16-8-7-14(9-13(16)2)19-12-24(37-32-19,25(29,30)31)15-10-17(26)20(28)18(27)11-15/h6-11H,1,12H2,2-5H3/t24-/m0/s1
• InChIKey: TXLSWHUKSFJXKO-DEOSSOPVSA-N
• XLogP: 7.54
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.36
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate?

The IUPAC name of tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate (CID 126721259) is tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate?

The canonical SMILES for tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate is C=CN(C(=O)OC(C)(C)C)C(=O)c1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)cc1C.

What is the InChIKey of tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate?

The InChIKey is TXLSWHUKSFJXKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22Cl2F4N2O4/c1-6-33(22(35)36-23(3,4)5)21(34)16-8-7-14(9-13(16)2)19-12-24(37-32-19,25(29,30)31)15-10-17(26)20(28)18(27)11-15/h6-11H,1,12H2,2-5H3/t24-/m0/s1.

What are the key properties of tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate?

tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate has a molecular weight of 561.36 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate is sourced from PubChem (CID 126721259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).