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

C25H18F7N3O4 — CID 169319219

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319219) has the molecular formula C25H18F7N3O4 and a molecular weight of 557.42 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169319219
• Molecular Formula: C25H18F7N3O4
• Molecular Weight: 557.42 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccc(C(F)F)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C25H18F7N3O4/c1-38-14-9-16(26)20(17(27)10-14)15-11-35(19-4-2-3-18(33-19)22(28)29)24(37)21(15)34-23(36)12-5-7-13(8-6-12)39-25(30,31)32/h2-10,15,21-22H,11H2,1H3,(H,34,36)/t15-,21-/m0/s1
• InChIKey: ULWOPEUDAGWBNW-BTYIYWSLSA-N
• XLogP: 5.13
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	5.13
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-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319219) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cccc(C(F)F)n3)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-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is ULWOPEUDAGWBNW-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H18F7N3O4/c1-38-14-9-16(26)20(17(27)10-14)15-11-35(19-4-2-3-18(33-19)22(28)29)24(37)21(15)34-23(36)12-5-7-13(8-6-12)39-25(30,31)32/h2-10,15,21-22H,11H2,1H3,(H,34,36)/t15-,21-/m0/s1.

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 557.42 g/mol, XLogP of 5.13, 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-[6-(difluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).