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

C28H27F4N3O6 — CID 169319122

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319122) has the molecular formula C28H27F4N3O6 and a molecular weight of 577.53 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319122
• Molecular Formula: C28H27F4N3O6
• Molecular Weight: 577.53 g/mol
• Exact Mass: 577.18
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccn(CC(C)(C)O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C28H27F4N3O6/c1-28(2,39)14-34-10-4-5-21(25(34)37)35-13-18(22-19(29)11-17(40-3)12-20(22)30)23(26(35)38)33-24(36)15-6-8-16(9-7-15)41-27(31)32/h4-12,18,23,27,39H,13-14H2,1-3H3,(H,33,36)/t18-,23-/m0/s1
• InChIKey: BEFMCLWLXBAYMO-MBSDFSHPSA-N
• XLogP: 3.44
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319122) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CC(C)(C)O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.

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

The InChIKey is BEFMCLWLXBAYMO-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H27F4N3O6/c1-28(2,39)14-34-10-4-5-21(25(34)37)35-13-18(22-19(29)11-17(40-3)12-20(22)30)23(26(35)38)33-24(36)15-6-8-16(9-7-15)41-27(31)32/h4-12,18,23,27,39H,13-14H2,1-3H3,(H,33,36)/t18-,23-/m0/s1.

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 577.53 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).