3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide

C22H11Cl2F2N3O2 — CID 166822020

About 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide

3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide (PubChem CID 166822020) has the molecular formula C22H11Cl2F2N3O2 and a molecular weight of 458.25 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
• PubChem CID: 166822020
• Molecular Formula: C22H11Cl2F2N3O2
• Molecular Weight: 458.25 g/mol
• Exact Mass: 457.02
• IUPAC Name: 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
• SMILES: N#Cc1cc(NC(=O)c2cc(F)cc(Cl)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C22H11Cl2F2N3O2/c23-12-5-11(6-14(26)7-12)21(30)28-18-4-10(9-27)3-16-19(18)20(29-22(16)31)15-8-13(25)1-2-17(15)24/h1-8,20H,(H,28,30)(H,29,31)
• InChIKey: KTVHASJNQKZGOD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.25
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?

The IUPAC name of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide (CID 166822020) is 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide.

What is the SMILES notation for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?

The canonical SMILES for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide is N#Cc1cc(NC(=O)c2cc(F)cc(Cl)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?

The InChIKey is KTVHASJNQKZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2F2N3O2/c23-12-5-11(6-14(26)7-12)21(30)28-18-4-10(9-27)3-16-19(18)20(29-22(16)31)15-8-13(25)1-2-17(15)24/h1-8,20H,(H,28,30)(H,29,31).

What are the key properties of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?

3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide has a molecular weight of 458.25 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 166822020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).