4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid

C24H10ClF9N2O7 — CID 20820475

About 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid

4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820475) has the molecular formula C24H10ClF9N2O7 and a molecular weight of 644.79 g/mol. Its IUPAC name is 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
• PubChem CID: 20820475
• Molecular Formula: C24H10ClF9N2O7
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.00
• IUPAC Name: 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1c(F)c(Oc2c(F)c(F)c(C(=O)O)c(C(=O)Nc3c(F)c(C)c(F)c(Cl)c3F)c2F)c(F)c(F)c1C(=O)O
• InChI: InChI=1S/C24H10ClF9N2O7/c1-3-9(26)8(25)15(32)18(10(3)27)36-22(38)5-7(24(41)42)12(29)17(34)20(14(5)31)43-19-13(30)4(21(37)35-2)6(23(39)40)11(28)16(19)33/h1-2H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
• InChIKey: FKAYEKHRKNHMIF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

The IUPAC name of 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (CID 20820475) is 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(F)c(Oc2c(F)c(F)c(C(=O)O)c(C(=O)Nc3c(F)c(C)c(F)c(Cl)c3F)c2F)c(F)c(F)c1C(=O)O.

What is the InChIKey of 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

The InChIKey is FKAYEKHRKNHMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10ClF9N2O7/c1-3-9(26)8(25)15(32)18(10(3)27)36-22(38)5-7(24(41)42)12(29)17(34)20(14(5)31)43-19-13(30)4(21(37)35-2)6(23(39)40)11(28)16(19)33/h1-2H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42).

What are the key properties of 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 644.79 g/mol, XLogP of 5.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).