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

C20H16F5N3O5S — CID 44602936

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

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide (PubChem CID 44602936) has the molecular formula C20H16F5N3O5S and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide
• PubChem CID: 44602936
• Molecular Formula: C20H16F5N3O5S
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.07
• IUPAC Name: N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide
• SMILES: CC(NC(=O)c1coc(Oc2cccc(C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C20H16F5N3O5S/c1-10(11-6-14(21)17(15(22)7-11)28-34(2,30)31)26-18(29)16-9-32-19(27-16)33-13-5-3-4-12(8-13)20(23,24)25/h3-10,28H,1-2H3,(H,26,29)
• InChIKey: QFBCYODGQNZRLE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide (CID 44602936) is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide is CC(NC(=O)c1coc(Oc2cccc(C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is QFBCYODGQNZRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O5S/c1-10(11-6-14(21)17(15(22)7-11)28-34(2,30)31)26-18(29)16-9-32-19(27-16)33-13-5-3-4-12(8-13)20(23,24)25/h3-10,28H,1-2H3,(H,26,29).

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

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 44602936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).