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

C25H16ClF5N2O4 — CID 176619648

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

N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619648) has the molecular formula C25H16ClF5N2O4 and a molecular weight of 538.86 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619648
• Molecular Formula: C25H16ClF5N2O4
• Molecular Weight: 538.86 g/mol
• Exact Mass: 538.07
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(OC2COC2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H16ClF5N2O4/c26-19-2-1-13(27)6-17(19)22-21-18(24(35)33-22)7-15(37-16-9-36-10-16)8-20(21)32-23(34)11-3-12(25(29,30)31)5-14(28)4-11/h1-8,16,22H,9-10H2,(H,32,34)(H,33,35)
• InChIKey: DYAIFNVHWYRRIG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.86
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619648) is N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-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-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(OC2COC2)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)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is DYAIFNVHWYRRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF5N2O4/c26-19-2-1-13(27)6-17(19)22-21-18(24(35)33-22)7-15(37-16-9-36-10-16)8-20(21)32-23(34)11-3-12(25(29,30)31)5-14(28)4-11/h1-8,16,22H,9-10H2,(H,32,34)(H,33,35).

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

N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 538.86 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).