[2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C22H14F7N3O3 — CID 171837329

About [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837329) has the molecular formula C22H14F7N3O3 and a molecular weight of 501.36 g/mol. Its IUPAC name is [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837329
• Molecular Formula: C22H14F7N3O3
• Molecular Weight: 501.36 g/mol
• Exact Mass: 501.09
• IUPAC Name: [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CC#Cn1ccn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C22H14F7N3O3/c1-3-8-31-9-10-32(19(31)33)17-12-13(21(24,25)26)11-16(22(27,28)29)18(17)35-20(34)30(2)15-6-4-14(23)5-7-15/h4-7,9-12H,1-2H3
• InChIKey: ZOVREARULKYQMD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.36
LogP ≤ 5	5.28
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-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837329) is [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CC#Cn1ccn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)cc2)c1=O.

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

The InChIKey is ZOVREARULKYQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7N3O3/c1-3-8-31-9-10-32(19(31)33)17-12-13(21(24,25)26)11-16(22(27,28)29)18(17)35-20(34)30(2)15-6-4-14(23)5-7-15/h4-7,9-12H,1-2H3.

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

[2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 501.36 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-oxo-3-prop-1-ynylimidazol-1-yl)-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).