N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C26H22F5N3O4 — CID 169319085

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 169319085) has the molecular formula C26H22F5N3O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 169319085
• Molecular Formula: C26H22F5N3O4
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.15
• IUPAC Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
• SMILES: CCn1cccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2=O)c1=O
• InChI: InChI=1S/C26H22F5N3O4/c1-3-33-10-4-5-20(24(33)36)34-13-17(21-18(27)11-16(38-2)12-19(21)28)22(25(34)37)32-23(35)14-6-8-15(9-7-14)26(29,30)31/h4-12,17,22H,3,13H2,1-2H3,(H,32,35)/t17-,22-/m0/s1
• InChIKey: IUEKMOFRXDSUEV-JTSKRJEESA-N
• XLogP: 4.10
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	4.10
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-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 169319085) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is CCn1cccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2=O)c1=O.

What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is IUEKMOFRXDSUEV-JTSKRJEESA-N. The full InChI is InChI=1S/C26H22F5N3O4/c1-3-33-10-4-5-20(24(33)36)34-13-17(21-18(27)11-16(38-2)12-19(21)28)22(25(34)37)32-23(35)14-6-8-15(9-7-14)26(29,30)31/h4-12,17,22H,3,13H2,1-2H3,(H,32,35)/t17-,22-/m0/s1.

What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 535.47 g/mol, XLogP of 4.10, 6 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-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169319085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).