3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole

C22H17F7N4O5 — CID 118626162

About 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole

3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 118626162) has the molecular formula C22H17F7N4O5 and a molecular weight of 550.39 g/mol. Its IUPAC name is 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole
• PubChem CID: 118626162
• Molecular Formula: C22H17F7N4O5
• Molecular Weight: 550.39 g/mol
• Exact Mass: 550.11
• IUPAC Name: 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole
• SMILES: Cn1ccc(C(F)(F)F)n1.NC(=O)c1cc(C(=O)O)ccc1C(=O)Nc1ccccc1OC(F)(F)C(F)F
• InChI: InChI=1S/C17H12F4N2O5.C5H5F3N2/c18-16(19)17(20,21)28-12-4-2-1-3-11(12)23-14(25)9-6-5-8(15(26)27)7-10(9)13(22)24;1-10-3-2-4(9-10)5(6,7)8/h1-7,16H,(H2,22,24)(H,23,25)(H,26,27);2-3H,1H3
• InChIKey: FTGMQIKANPYCFX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole?

The IUPAC name of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole (CID 118626162) is 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole.

What is the SMILES notation for 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole?

The canonical SMILES for 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole is Cn1ccc(C(F)(F)F)n1.NC(=O)c1cc(C(=O)O)ccc1C(=O)Nc1ccccc1OC(F)(F)C(F)F.

What is the InChIKey of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole?

The InChIKey is FTGMQIKANPYCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O5.C5H5F3N2/c18-16(19)17(20,21)28-12-4-2-1-3-11(12)23-14(25)9-6-5-8(15(26)27)7-10(9)13(22)24;1-10-3-2-4(9-10)5(6,7)8/h1-7,16H,(H2,22,24)(H,23,25)(H,26,27);2-3H,1H3.

What are the key properties of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole?

3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 550.39 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118626162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).