2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide

C20H15ClF5N3O4S — CID 44603247

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 44603247) has the molecular formula C20H15ClF5N3O4S and a molecular weight of 523.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 44603247
• Molecular Formula: C20H15ClF5N3O4S
• Molecular Weight: 523.87 g/mol
• Exact Mass: 523.04
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(NC(=O)c1coc(-c2ccc(Cl)c(C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C20H15ClF5N3O4S/c1-9(11-6-14(22)17(15(23)7-11)29-34(2,31)32)27-18(30)16-8-33-19(28-16)10-3-4-13(21)12(5-10)20(24,25)26/h3-9,29H,1-2H3,(H,27,30)
• InChIKey: FUBSJBGTQJEMAK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.87
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide (CID 44603247) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is CC(NC(=O)c1coc(-c2ccc(Cl)c(C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is FUBSJBGTQJEMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5N3O4S/c1-9(11-6-14(22)17(15(23)7-11)29-34(2,31)32)27-18(30)16-8-33-19(28-16)10-3-4-13(21)12(5-10)20(24,25)26/h3-9,29H,1-2H3,(H,27,30).

What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide?

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 523.87 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 44603247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).