(2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate

C21H12ClF6N5O4 — CID 155098500

About (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate

(2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate (PubChem CID 155098500) has the molecular formula C21H12ClF6N5O4 and a molecular weight of 547.80 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate
• PubChem CID: 155098500
• Molecular Formula: C21H12ClF6N5O4
• Molecular Weight: 547.80 g/mol
• Exact Mass: 547.05
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate
• SMILES: C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)OC(=O)C(F)(F)F)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C21H12ClF6N5O4/c1-3-6-33-9-12(15(31-33)20(23,24)25)14-8-29-16(32(14)2)17(34)30-10-4-5-11(13(22)7-10)18(35)37-19(36)21(26,27)28/h1,4-5,7-9H,6H2,2H3,(H,30,34)
• InChIKey: OJRXXEUBBSEVHJ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.80
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate (CID 155098500) is (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate is C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)OC(=O)C(F)(F)F)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate?

The InChIKey is OJRXXEUBBSEVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF6N5O4/c1-3-6-33-9-12(15(31-33)20(23,24)25)14-8-29-16(32(14)2)17(34)30-10-4-5-11(13(22)7-10)18(35)37-19(36)21(26,27)28/h1,4-5,7-9H,6H2,2H3,(H,30,34).

What are the key properties of (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate?

(2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate has a molecular weight of 547.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 155098500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).