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

C29H26F5N3O5 — CID 169319199

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

N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319199) has the molecular formula C29H26F5N3O5 and a molecular weight of 591.53 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169319199
• Molecular Formula: C29H26F5N3O5
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.18
• IUPAC Name: N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3c(C)ccn(C4CCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C29H26F5N3O5/c1-15-10-11-36(17-4-3-5-17)28(40)25(15)37-14-20(23-21(30)12-19(41-2)13-22(23)31)24(27(37)39)35-26(38)16-6-8-18(9-7-16)42-29(32,33)34/h6-13,17,20,24H,3-5,14H2,1-2H3,(H,35,38)/t20-,24-/m0/s1
• InChIKey: QDSDCSHFGKRSBX-RDPSFJRHSA-N
• XLogP: 5.00
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319199) is N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(C4CCC4)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)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is QDSDCSHFGKRSBX-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H26F5N3O5/c1-15-10-11-36(17-4-3-5-17)28(40)25(15)37-14-20(23-21(30)12-19(41-2)13-22(23)31)24(27(37)39)35-26(38)16-6-8-18(9-7-16)42-29(32,33)34/h6-13,17,20,24H,3-5,14H2,1-2H3,(H,35,38)/t20-,24-/m0/s1.

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

N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 591.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).