[2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C25H17F7N4O4 — CID 171507422

About [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507422) has the molecular formula C25H17F7N4O4 and a molecular weight of 570.42 g/mol. Its IUPAC name is [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171507422
• Molecular Formula: C25H17F7N4O4
• Molecular Weight: 570.42 g/mol
• Exact Mass: 570.11
• IUPAC Name: [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: Cc1ncc(C#CN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)C2=O)o1
• InChI: InChI=1S/C25H17F7N4O4/c1-14-33-13-18(39-14)7-8-35-9-10-36(22(35)37)20-12-15(24(27,28)29)11-19(25(30,31)32)21(20)40-23(38)34(2)17-5-3-16(26)4-6-17/h3-6,11-13H,9-10H2,1-2H3
• InChIKey: VUMOPHKWCGTPJW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 79.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.42
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507422) is [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is Cc1ncc(C#CN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)C2=O)o1.

What is the InChIKey of [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is VUMOPHKWCGTPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7N4O4/c1-14-33-13-18(39-14)7-8-35-9-10-36(22(35)37)20-12-15(24(27,28)29)11-19(25(30,31)32)21(20)40-23(38)34(2)17-5-3-16(26)4-6-17/h3-6,11-13H,9-10H2,1-2H3.

What are the key properties of [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 570.42 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-(2-methyl-1,3-oxazol-5-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).