[2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C27H25F7N4O5 — CID 171507472

About [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507472) has the molecular formula C27H25F7N4O5 and a molecular weight of 618.51 g/mol. Its IUPAC name is [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171507472
• Molecular Formula: C27H25F7N4O5
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.17
• IUPAC Name: [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(N2CCN(CCN3CC4(COC4)CC3=O)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C27H25F7N4O5/c1-35(18-4-2-17(28)3-5-18)24(41)43-22-19(27(32,33)34)10-16(26(29,30)31)11-20(22)38-9-8-36(23(38)40)6-7-37-13-25(12-21(37)39)14-42-15-25/h2-5,10-11H,6-9,12-15H2,1H3
• InChIKey: DBMFKGXAQKAYJL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 82.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507472) is [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(N2CCN(CCN3CC4(COC4)CC3=O)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is DBMFKGXAQKAYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N4O5/c1-35(18-4-2-17(28)3-5-18)24(41)43-22-19(27(32,33)34)10-16(26(29,30)31)11-20(22)38-9-8-36(23(38)40)6-7-37-13-25(12-21(37)39)14-42-15-25/h2-5,10-11H,6-9,12-15H2,1H3.

What are the key properties of [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 618.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-oxo-3-[2-(6-oxo-2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl]imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).