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

C22H20F5N3O5S — CID 67111314

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

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide (PubChem CID 67111314) has the molecular formula C22H20F5N3O5S and a molecular weight of 533.48 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide
• PubChem CID: 67111314
• Molecular Formula: C22H20F5N3O5S
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.10
• IUPAC Name: N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide
• SMILES: CC(NC(=O)c1coc(Oc2cccc(C(C)C(F)(F)F)c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C22H20F5N3O5S/c1-11(22(25,26)27)13-5-4-6-15(7-13)35-21-29-18(10-34-21)20(31)28-12(2)14-8-16(23)19(17(24)9-14)30-36(3,32)33/h4-12,30H,1-3H3,(H,28,31)
• InChIKey: DJEYCYPWEUTUIP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	5.27
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-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide (CID 67111314) is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide is CC(NC(=O)c1coc(Oc2cccc(C(C)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-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide?

The InChIKey is DJEYCYPWEUTUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O5S/c1-11(22(25,26)27)13-5-4-6-15(7-13)35-21-29-18(10-34-21)20(31)28-12(2)14-8-16(23)19(17(24)9-14)30-36(3,32)33/h4-12,30H,1-3H3,(H,28,31).

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

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide has a molecular weight of 533.48 g/mol, XLogP of 5.27, 8 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-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 67111314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).