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

C23H20F7N3O5 — CID 171507234

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

[2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507234) has the molecular formula C23H20F7N3O5 and a molecular weight of 551.42 g/mol. Its IUPAC name is [2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171507234
• Molecular Formula: C23H20F7N3O5
• Molecular Weight: 551.42 g/mol
• Exact Mass: 551.13
• IUPAC Name: [2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(N2CCN(C3(CO)COC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C23H20F7N3O5/c1-31(15-4-2-14(24)3-5-15)20(36)38-18-16(23(28,29)30)8-13(22(25,26)27)9-17(18)32-6-7-33(19(32)35)21(10-34)11-37-12-21/h2-5,8-9,34H,6-7,10-12H2,1H3
• InChIKey: NZFUHQFKWVXWSJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.42
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507234) is [2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

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

The canonical SMILES for [2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(N2CCN(C3(CO)COC3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

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

The InChIKey is NZFUHQFKWVXWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7N3O5/c1-31(15-4-2-14(24)3-5-15)20(36)38-18-16(23(28,29)30)8-13(22(25,26)27)9-17(18)32-6-7-33(19(32)35)21(10-34)11-37-12-21/h2-5,8-9,34H,6-7,10-12H2,1H3.

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

[2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 551.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-(hydroxymethyl)oxetan-3-yl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).