5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid

C22H14Cl2F6N4O4 — CID 71589360

About 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71589360) has the molecular formula C22H14Cl2F6N4O4 and a molecular weight of 583.27 g/mol. Its IUPAC name is 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 71589360
• Molecular Formula: C22H14Cl2F6N4O4
• Molecular Weight: 583.27 g/mol
• Exact Mass: 582.03
• IUPAC Name: 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(C#N)cc(C(F)F)c3)c2F)c(Cl)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H13Cl2F3N4O2.C2HF3O2/c1-9-28-16(18(22)29-9)20(30)27-8-11-2-3-14(21)17(15(11)23)31-13-5-10(7-26)4-12(6-13)19(24)25;3-2(4,5)1(6)7/h2-6,19H,8H2,1H3,(H,27,30)(H,28,29);(H,6,7)
• InChIKey: GILJFJHZMUROQI-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 128.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.27
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 71589360) is 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(C#N)cc(C(F)F)c3)c2F)c(Cl)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GILJFJHZMUROQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O2.C2HF3O2/c1-9-28-16(18(22)29-9)20(30)27-8-11-2-3-14(21)17(15(11)23)31-13-5-10(7-26)4-12(6-13)19(24)25;3-2(4,5)1(6)7/h2-6,19H,8H2,1H3,(H,27,30)(H,28,29);(H,6,7).

What are the key properties of 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?

5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.27 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71589360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).