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

C25H18F7N5O3 — CID 171507381

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

[2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507381) has the molecular formula C25H18F7N5O3 and a molecular weight of 569.44 g/mol. Its IUPAC name is [2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171507381
• Molecular Formula: C25H18F7N5O3
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.13
• IUPAC Name: [2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(N2CCN(C#Cc3nccn3C)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C25H18F7N5O3/c1-34-10-8-33-20(34)7-9-36-11-12-37(22(36)38)19-14-15(24(27,28)29)13-18(25(30,31)32)21(19)40-23(39)35(2)17-5-3-16(26)4-6-17/h3-6,8,10,13-14H,11-12H2,1-2H3
• InChIKey: RSWOZQDKIBRTSQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 70.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	5.48
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-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507381) is [2-[3-[2-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(N2CCN(C#Cc3nccn3C)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

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

The InChIKey is RSWOZQDKIBRTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F7N5O3/c1-34-10-8-33-20(34)7-9-36-11-12-37(22(36)38)19-14-15(24(27,28)29)13-18(25(30,31)32)21(19)40-23(39)35(2)17-5-3-16(26)4-6-17/h3-6,8,10,13-14H,11-12H2,1-2H3.

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

[2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 569.44 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-(1-methylimidazol-2-yl)ethynyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).