4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C25H21ClF3N3O5 — CID 73293432

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 73293432) has the molecular formula C25H21ClF3N3O5 and a molecular weight of 535.91 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 73293432
• Molecular Formula: C25H21ClF3N3O5
• Molecular Weight: 535.91 g/mol
• Exact Mass: 535.11
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: O=C(NCCO)c1ccc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
• InChI: InChI=1S/C25H21ClF3N3O5/c26-18-3-1-2-17(25(27,28)29)20(18)23(35)32-19-12-15(22(34)30-10-11-33)8-9-16(19)21(31-32)13-4-6-14(7-5-13)24(36)37/h1-4,8-9,12,14,33H,5-7,10-11H2,(H,30,34)(H,36,37)
• InChIKey: FHYRSAPXHJHYJO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.91
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 73293432) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(NCCO)c1ccc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.

What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is FHYRSAPXHJHYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O5/c26-18-3-1-2-17(25(27,28)29)20(18)23(35)32-19-12-15(22(34)30-10-11-33)8-9-16(19)21(31-32)13-4-6-14(7-5-13)24(36)37/h1-4,8-9,12,14,33H,5-7,10-11H2,(H,30,34)(H,36,37).

What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 535.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73293432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).