N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C29H15ClF5N3O2 — CID 166822595

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822595) has the molecular formula C29H15ClF5N3O2 and a molecular weight of 567.90 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822595
• Molecular Formula: C29H15ClF5N3O2
• Molecular Weight: 567.90 g/mol
• Exact Mass: 567.08
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(C#Cc2cccnc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H15ClF5N3O2/c30-23-6-5-19(31)13-21(23)26-25-22(28(40)38-26)8-16(4-3-15-2-1-7-36-14-15)9-24(25)37-27(39)17-10-18(29(33,34)35)12-20(32)11-17/h1-2,5-14,26H,(H,37,39)(H,38,40)
• InChIKey: JJUOQLYBKYLUBU-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.90
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822595) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(C#Cc2cccnc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is JJUOQLYBKYLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15ClF5N3O2/c30-23-6-5-19(31)13-21(23)26-25-22(28(40)38-26)8-16(4-3-15-2-1-7-36-14-15)9-24(25)37-27(39)17-10-18(29(33,34)35)12-20(32)11-17/h1-2,5-14,26H,(H,37,39)(H,38,40).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 567.90 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).