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

C26H15ClF8N4O3 — CID 176619321

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619321) has the molecular formula C26H15ClF8N4O3 and a molecular weight of 618.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619321
• Molecular Formula: C26H15ClF8N4O3
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.07
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(NC2=NC(C(F)(F)F)CO2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H15ClF8N4O3/c27-17-2-1-12(28)6-15(17)21-20-16(23(41)39-21)7-14(36-24-38-19(9-42-24)26(33,34)35)8-18(20)37-22(40)10-3-11(25(30,31)32)5-13(29)4-10/h1-8,19,21H,9H2,(H,36,38)(H,37,40)(H,39,41)
• InChIKey: YFJKSKYCSXTATH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619321) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-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-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(NC2=NC(C(F)(F)F)CO2)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-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is YFJKSKYCSXTATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF8N4O3/c27-17-2-1-12(28)6-15(17)21-20-16(23(41)39-21)7-14(36-24-38-19(9-42-24)26(33,34)35)8-18(20)37-22(40)10-3-11(25(30,31)32)5-13(29)4-10/h1-8,19,21H,9H2,(H,36,38)(H,37,40)(H,39,41).

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 618.87 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 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-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).