N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C26H20F6N2O5 — CID 169319411

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319411) has the molecular formula C26H20F6N2O5 and a molecular weight of 554.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169319411
• Molecular Formula: C26H20F6N2O5
• Molecular Weight: 554.44 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cc(OC)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C26H20F6N2O5/c1-37-15-7-8-18(27)21(11-15)34-12-17(22-19(28)9-16(38-2)10-20(22)29)23(25(34)36)33-24(35)13-3-5-14(6-4-13)39-26(30,31)32/h3-11,17,23H,12H2,1-2H3,(H,33,35)/t17-,23-/m0/s1
• InChIKey: QWOOKSPSUCQQBO-SBUREZEXSA-N
• XLogP: 4.95
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319411) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cc(OC)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1.

What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is QWOOKSPSUCQQBO-SBUREZEXSA-N. The full InChI is InChI=1S/C26H20F6N2O5/c1-37-15-7-8-18(27)21(11-15)34-12-17(22-19(28)9-16(38-2)10-20(22)29)23(25(34)36)33-24(35)13-3-5-14(6-4-13)39-26(30,31)32/h3-11,17,23H,12H2,1-2H3,(H,33,35)/t17-,23-/m0/s1.

What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 554.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-fluoro-5-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).