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

C29H28F5N3O7 — CID 169319405

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319405) has the molecular formula C29H28F5N3O7 and a molecular weight of 625.55 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169319405
• Molecular Formula: C29H28F5N3O7
• Molecular Weight: 625.55 g/mol
• Exact Mass: 625.18
• IUPAC Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccn(CC(C)(CO)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C29H28F5N3O7/c1-28(14-38,15-39)13-36-9-3-4-22(26(36)41)37-12-19(23-20(30)10-18(43-2)11-21(23)31)24(27(37)42)35-25(40)16-5-7-17(8-6-16)44-29(32,33)34/h3-11,19,24,38-39H,12-15H2,1-2H3,(H,35,40)/t19-,24-/m0/s1
• InChIKey: JLAGICVMRYVGTB-CYFREDJKSA-N
• XLogP: 2.95
• TPSA: 130.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319405) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CC(C)(CO)CO)c3=O)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-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is JLAGICVMRYVGTB-CYFREDJKSA-N. The full InChI is InChI=1S/C29H28F5N3O7/c1-28(14-38,15-39)13-36-9-3-4-22(26(36)41)37-12-19(23-20(30)10-18(43-2)11-21(23)31)24(27(37)42)35-25(40)16-5-7-17(8-6-16)44-29(32,33)34/h3-11,19,24,38-39H,12-15H2,1-2H3,(H,35,40)/t19-,24-/m0/s1.

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 625.55 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).