4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile

C28H25Cl2F3N4O3 — CID 162622074

About 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile

4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile (PubChem CID 162622074) has the molecular formula C28H25Cl2F3N4O3 and a molecular weight of 593.43 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile.

Molecular Properties

• Compound Name: 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile
• PubChem CID: 162622074
• Molecular Formula: C28H25Cl2F3N4O3
• Molecular Weight: 593.43 g/mol
• Exact Mass: 592.13
• IUPAC Name: 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile
• SMILES: CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)O.CNCC#N
• InChI: InChI=1S/C25H19Cl2F3N2O3.C3H6N2/c1-2-35-20-13-16(25(28,29)30)7-12-19(20)23-31-21(14-3-8-17(26)9-4-14)22(32(23)24(33)34)15-5-10-18(27)11-6-15;1-5-3-2-4/h3-13,21-22H,2H2,1H3,(H,33,34);5H,3H2,1H3
• InChIKey: PNGTXCVQHIWTPO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 97.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.43
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile?

The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile (CID 162622074) is 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile.

What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile?

The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile is CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)O.CNCC#N.

What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile?

The InChIKey is PNGTXCVQHIWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O3.C3H6N2/c1-2-35-20-13-16(25(28,29)30)7-12-19(20)23-31-21(14-3-8-17(26)9-4-14)22(32(23)24(33)34)15-5-10-18(27)11-6-15;1-5-3-2-4/h3-13,21-22H,2H2,1H3,(H,33,34);5H,3H2,1H3.

What are the key properties of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile?

4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile has a molecular weight of 593.43 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile is sourced from PubChem (CID 162622074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).