ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate

C27H28Cl2F3N5O7 — CID 20745405

About ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate

ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 20745405) has the molecular formula C27H28Cl2F3N5O7 and a molecular weight of 662.45 g/mol. Its IUPAC name is ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 20745405
• Molecular Formula: C27H28Cl2F3N5O7
• Molecular Weight: 662.45 g/mol
• Exact Mass: 661.13
• IUPAC Name: ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate
• SMILES: CCOC(=O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCN2C(=O)OCC)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C27H28Cl2F3N5O7/c1-3-43-22(39)12-20(18-10-16(28)11-19(29)23(18)40)36-21(38)13-34-24(41)14-7-15(27(30,31)32)9-17(8-14)35-25-33-5-6-37(25)26(42)44-4-2/h7-11,20,40H,3-6,12-13H2,1-2H3,(H,33,35)(H,34,41)(H,36,38)
• InChIKey: RZHUCPQZKKFODJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 158.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.45
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate (CID 20745405) is ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate is CCOC(=O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCN2C(=O)OCC)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is RZHUCPQZKKFODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2F3N5O7/c1-3-43-22(39)12-20(18-10-16(28)11-19(29)23(18)40)36-21(38)13-34-24(41)14-7-15(27(30,31)32)9-17(8-14)35-25-33-5-6-37(25)26(42)44-4-2/h7-11,20,40H,3-6,12-13H2,1-2H3,(H,33,35)(H,34,41)(H,36,38).

What are the key properties of ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate?

ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 662.45 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 20745405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).