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

C28H17ClF5N3O4S — CID 166821860

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821860) has the molecular formula C28H17ClF5N3O4S and a molecular weight of 621.97 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821860
• Molecular Formula: C28H17ClF5N3O4S
• Molecular Weight: 621.97 g/mol
• Exact Mass: 621.05
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(CS(=O)(=O)c2ccncc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H17ClF5N3O4S/c29-22-2-1-17(30)12-20(22)25-24-21(27(39)37-25)7-14(13-42(40,41)19-3-5-35-6-4-19)8-23(24)36-26(38)15-9-16(28(32,33)34)11-18(31)10-15/h1-12,25H,13H2,(H,36,38)(H,37,39)
• InChIKey: YERBFDLFTFFVSK-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.97
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821860) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-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-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(CS(=O)(=O)c2ccncc2)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-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is YERBFDLFTFFVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF5N3O4S/c29-22-2-1-17(30)12-20(22)25-24-21(27(39)37-25)7-14(13-42(40,41)19-3-5-35-6-4-19)8-23(24)36-26(38)15-9-16(28(32,33)34)11-18(31)10-15/h1-12,25H,13H2,(H,36,38)(H,37,39).

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 621.97 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).