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

C25H16ClF7N4O3 — CID 166821754

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821754) has the molecular formula C25H16ClF7N4O3 and a molecular weight of 588.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821754
• Molecular Formula: C25H16ClF7N4O3
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.08
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(F)F)Nc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C25H16ClF7N4O3/c26-17-2-1-12(27)6-15(17)21-20-16(23(39)37-21)7-14(35-24(40)34-9-19(29)30)8-18(20)36-22(38)10-3-11(25(31,32)33)5-13(28)4-10/h1-8,19,21H,9H2,(H,36,38)(H,37,39)(H2,34,35,40)
• InChIKey: USFUOTDTAFYQCG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821754) is N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-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-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(NCC(F)F)Nc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.

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

The InChIKey is USFUOTDTAFYQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF7N4O3/c26-17-2-1-12(27)6-15(17)21-20-16(23(39)37-21)7-14(35-24(40)34-9-19(29)30)8-18(20)36-22(38)10-3-11(25(31,32)33)5-13(28)4-10/h1-8,19,21H,9H2,(H,36,38)(H,37,39)(H2,34,35,40).

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 588.87 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).