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

C25H18Cl2F4N2O4 — CID 176618775

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

3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 176618775) has the molecular formula C25H18Cl2F4N2O4 and a molecular weight of 557.33 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 176618775
• Molecular Formula: C25H18Cl2F4N2O4
• Molecular Weight: 557.33 g/mol
• Exact Mass: 556.06
• IUPAC Name: 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
• SMILES: CC(O)(CO)c1cc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C25H18Cl2F4N2O4/c1-24(37,10-34)12-7-17-20(21(33-23(17)36)16-9-15(28)2-3-18(16)27)19(8-12)32-22(35)11-4-13(25(29,30)31)6-14(26)5-11/h2-9,21,34,37H,10H2,1H3,(H,32,35)(H,33,36)
• InChIKey: XVFQFVHMZIEICD-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.33
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (CID 176618775) is 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is CC(O)(CO)c1cc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.

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

The InChIKey is XVFQFVHMZIEICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F4N2O4/c1-24(37,10-34)12-7-17-20(21(33-23(17)36)16-9-15(28)2-3-18(16)27)19(8-12)32-22(35)11-4-13(25(29,30)31)6-14(26)5-11/h2-9,21,34,37H,10H2,1H3,(H,32,35)(H,33,36).

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

3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 557.33 g/mol, XLogP of 5.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).