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

C26H23F4N3O5 — CID 169318964

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169318964) has the molecular formula C26H23F4N3O5 and a molecular weight of 533.48 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169318964
• Molecular Formula: C26H23F4N3O5
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
• SMILES: CCn1cccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1=O
• InChI: InChI=1S/C26H23F4N3O5/c1-3-32-10-4-5-20(24(32)35)33-13-17(21-18(27)11-16(37-2)12-19(21)28)22(25(33)36)31-23(34)14-6-8-15(9-7-14)38-26(29)30/h4-12,17,22,26H,3,13H2,1-2H3,(H,31,34)/t17-,22-/m0/s1
• InChIKey: YOUPZXBCWWEMRU-JTSKRJEESA-N
• XLogP: 3.69
• 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	533.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169318964) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is CCn1cccc(N2C[C@@H](c3c(F)cc(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)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is YOUPZXBCWWEMRU-JTSKRJEESA-N. The full InChI is InChI=1S/C26H23F4N3O5/c1-3-32-10-4-5-20(24(32)35)33-13-17(21-18(27)11-16(37-2)12-19(21)28)22(25(33)36)31-23(34)14-6-8-15(9-7-14)38-26(29)30/h4-12,17,22,26H,3,13H2,1-2H3,(H,31,34)/t17-,22-/m0/s1.

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 533.48 g/mol, XLogP of 3.69, 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)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).