N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide

C25H22Cl2F3N3O6 — CID 123626342

About N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide

N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide (PubChem CID 123626342) has the molecular formula C25H22Cl2F3N3O6 and a molecular weight of 588.37 g/mol. Its IUPAC name is N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
• PubChem CID: 123626342
• Molecular Formula: C25H22Cl2F3N3O6
• Molecular Weight: 588.37 g/mol
• Exact Mass: 587.08
• IUPAC Name: N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
• SMILES: COc1cc(C(=O)NC2(C(=O)NCCc3ccc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)COC2)on1
• InChI: InChI=1S/C25H22Cl2F3N3O6/c1-36-21-9-19(39-33-21)23(34)32-25(11-37-12-25)24(35)31-5-4-13-2-3-14(6-18(13)28)16-7-15(26)8-17(27)22(16)38-10-20(29)30/h2-3,6-9,20H,4-5,10-12H2,1H3,(H,31,35)(H,32,34)
• InChIKey: XMNFEIDUUMSFNH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 111.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.37
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide (CID 123626342) is N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide is COc1cc(C(=O)NC2(C(=O)NCCc3ccc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)COC2)on1.

What is the InChIKey of N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

The InChIKey is XMNFEIDUUMSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O6/c1-36-21-9-19(39-33-21)23(34)32-25(11-37-12-25)24(35)31-5-4-13-2-3-14(6-18(13)28)16-7-15(26)8-17(27)22(16)38-10-20(29)30/h2-3,6-9,20H,4-5,10-12H2,1H3,(H,31,35)(H,32,34).

What are the key properties of N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide has a molecular weight of 588.37 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 123626342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).