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

C27H16ClF5N4O4 — CID 176619106

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619106) has the molecular formula C27H16ClF5N4O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619106
• Molecular Formula: C27H16ClF5N4O4
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.08
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: COc1nccc(Oc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)n1
• InChI: InChI=1S/C27H16ClF5N4O4/c1-40-26-34-5-4-21(36-26)41-16-10-18-22(23(37-25(18)39)17-9-14(29)2-3-19(17)28)20(11-16)35-24(38)12-6-13(27(31,32)33)8-15(30)7-12/h2-11,23H,1H3,(H,35,38)(H,37,39)
• InChIKey: QXNXQKPRYUMAOD-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619106) is N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1nccc(Oc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)n1.

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

The InChIKey is QXNXQKPRYUMAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF5N4O4/c1-40-26-34-5-4-21(36-26)41-16-10-18-22(23(37-25(18)39)17-9-14(29)2-3-19(17)28)20(11-16)35-24(38)12-6-13(27(31,32)33)8-15(30)7-12/h2-11,23H,1H3,(H,35,38)(H,37,39).

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 590.89 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).