4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

C27H26F3N3O5 — CID 169319523

About 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319523) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319523
• Molecular Formula: C27H26F3N3O5
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• SMILES: CCn1ccc(C)c(N2C[C@@H](c3ccc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1=O
• InChI: InChI=1S/C27H26F3N3O5/c1-4-32-12-11-15(2)23(26(32)36)33-14-20(19-10-9-18(37-3)13-21(19)28)22(25(33)35)31-24(34)16-5-7-17(8-6-16)38-27(29)30/h5-13,20,22,27H,4,14H2,1-3H3,(H,31,34)/t20-,22-/m0/s1
• InChIKey: RJXCNYQMQVAXTG-UNMCSNQZSA-N
• XLogP: 3.85
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319523) is 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is CCn1ccc(C)c(N2C[C@@H](c3ccc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1=O.

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

The InChIKey is RJXCNYQMQVAXTG-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-4-32-12-11-15(2)23(26(32)36)33-14-20(19-10-9-18(37-3)13-21(19)28)22(25(33)35)31-24(34)16-5-7-17(8-6-16)38-27(29)30/h5-13,20,22,27H,4,14H2,1-3H3,(H,31,34)/t20-,22-/m0/s1.

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

4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 529.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).