2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate

C30H24F5N3O5 — CID 162720966

About 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate

2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate (PubChem CID 162720966) has the molecular formula C30H24F5N3O5 and a molecular weight of 601.53 g/mol. Its IUPAC name is 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate
• PubChem CID: 162720966
• Molecular Formula: C30H24F5N3O5
• Molecular Weight: 601.53 g/mol
• Exact Mass: 601.16
• IUPAC Name: 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate
• SMILES: Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(OCCOC(=O)n2ccnc2)c1
• InChI: InChI=1S/C30H24F5N3O5/c1-17-12-19(31)4-7-25(17)43-26-15-21(18-2-3-18)23(30(33,34)35)14-22(26)28(39)37-20-5-6-24(32)27(13-20)41-10-11-42-29(40)38-9-8-36-16-38/h4-9,12-16,18H,2-3,10-11H2,1H3,(H,37,39)
• InChIKey: JBYULFDPOYJYCN-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate?

The IUPAC name of 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate (CID 162720966) is 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate.

What is the SMILES notation for 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate?

The canonical SMILES for 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate is Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(OCCOC(=O)n2ccnc2)c1.

What is the InChIKey of 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate?

The InChIKey is JBYULFDPOYJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N3O5/c1-17-12-19(31)4-7-25(17)43-26-15-21(18-2-3-18)23(30(33,34)35)14-22(26)28(39)37-20-5-6-24(32)27(13-20)41-10-11-42-29(40)38-9-8-36-16-38/h4-9,12-16,18H,2-3,10-11H2,1H3,(H,37,39).

What are the key properties of 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate?

2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate has a molecular weight of 601.53 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate is sourced from PubChem (CID 162720966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).