[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate

C23H20BrF5N4O5 — CID 72947913

About [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate (PubChem CID 72947913) has the molecular formula C23H20BrF5N4O5 and a molecular weight of 607.33 g/mol. Its IUPAC name is [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 72947913
• Molecular Formula: C23H20BrF5N4O5
• Molecular Weight: 607.33 g/mol
• Exact Mass: 606.05
• IUPAC Name: [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCNC(=O)OCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
• InChI: InChI=1S/C23H20BrF5N4O5/c1-31-8-9-32-22(35)36-10-15(37-14-7-6-13(25)16(17(14)26)20(30)34)21-33-18(19(24)38-21)11-2-4-12(5-3-11)23(27,28)29/h2-7,15,31H,8-10H2,1H3,(H2,30,34)(H,32,35)
• InChIKey: BJLFFNXNCMMEIB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 128.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.33
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate (CID 72947913) is [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate is CNCCNC(=O)OCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1.

What is the InChIKey of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate?

The InChIKey is BJLFFNXNCMMEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF5N4O5/c1-31-8-9-32-22(35)36-10-15(37-14-7-6-13(25)16(17(14)26)20(30)34)21-33-18(19(24)38-21)11-2-4-12(5-3-11)23(27,28)29/h2-7,15,31H,8-10H2,1H3,(H2,30,34)(H,32,35).

What are the key properties of [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate?

[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate has a molecular weight of 607.33 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 72947913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).