methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate

C20H14Cl3F3N2O4 — CID 86654471

About methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate

methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate (PubChem CID 86654471) has the molecular formula C20H14Cl3F3N2O4 and a molecular weight of 509.70 g/mol. Its IUPAC name is methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
• PubChem CID: 86654471
• Molecular Formula: C20H14Cl3F3N2O4
• Molecular Weight: 509.70 g/mol
• Exact Mass: 508.00
• IUPAC Name: methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
• SMILES: COC(=O)NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C20H14Cl3F3N2O4/c1-9-5-10(3-4-12(9)17(29)27-18(30)31-2)15-8-19(32-28-15,20(24,25)26)11-6-13(21)16(23)14(22)7-11/h3-7H,8H2,1-2H3,(H,27,29,30)
• InChIKey: YXDNFLRVCGAOME-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate?

The IUPAC name of methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate (CID 86654471) is methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate.

What is the SMILES notation for methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate?

The canonical SMILES for methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate is COC(=O)NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C.

What is the InChIKey of methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate?

The InChIKey is YXDNFLRVCGAOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F3N2O4/c1-9-5-10(3-4-12(9)17(29)27-18(30)31-2)15-8-19(32-28-15,20(24,25)26)11-6-13(21)16(23)14(22)7-11/h3-7H,8H2,1-2H3,(H,27,29,30).

What are the key properties of methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate?

methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate has a molecular weight of 509.70 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate is sourced from PubChem (CID 86654471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).