tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate

C24H24Cl2F3N3O4 — CID 56836404

About tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate

tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate (PubChem CID 56836404) has the molecular formula C24H24Cl2F3N3O4 and a molecular weight of 546.37 g/mol. Its IUPAC name is tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate
• PubChem CID: 56836404
• Molecular Formula: C24H24Cl2F3N3O4
• Molecular Weight: 546.37 g/mol
• Exact Mass: 545.11
• IUPAC Name: tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate
• SMILES: CC(=O)N(C)N(C(=O)OC(C)(C)C)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
• InChI: InChI=1S/C24H24Cl2F3N3O4/c1-14(33)31(5)32(21(34)35-22(2,3)4)19-8-6-7-15(9-19)20-13-23(36-30-20,24(27,28)29)16-10-17(25)12-18(26)11-16/h6-12H,13H2,1-5H3
• InChIKey: JFDYWEFAXOYEBY-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 71.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate (CID 56836404) is tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate is CC(=O)N(C)N(C(=O)OC(C)(C)C)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.

What is the InChIKey of tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?

The InChIKey is JFDYWEFAXOYEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F3N3O4/c1-14(33)31(5)32(21(34)35-22(2,3)4)19-8-6-7-15(9-19)20-13-23(36-30-20,24(27,28)29)16-10-17(25)12-18(26)11-16/h6-12H,13H2,1-5H3.

What are the key properties of tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?

tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate has a molecular weight of 546.37 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[acetyl(methyl)amino]-N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 56836404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).