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

C29H25F8N3O6 — CID 169319252

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319252) has the molecular formula C29H25F8N3O6 and a molecular weight of 663.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169319252
• Molecular Formula: C29H25F8N3O6
• Molecular Weight: 663.52 g/mol
• Exact Mass: 663.16
• IUPAC Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(OC)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C29H25F8N3O6/c1-14-8-9-39(13-21(45-3)28(32,33)34)27(43)24(14)40-12-18(22-19(30)10-17(44-2)11-20(22)31)23(26(40)42)38-25(41)15-4-6-16(7-5-15)46-29(35,36)37/h4-11,18,21,23H,12-13H2,1-3H3,(H,38,41)/t18-,21?,23-/m0/s1
• InChIKey: OLTHGKPFZLUBFF-IAZWUMQMSA-N
• XLogP: 4.85
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.52
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319252) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-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-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

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

The InChIKey is OLTHGKPFZLUBFF-IAZWUMQMSA-N. The full InChI is InChI=1S/C29H25F8N3O6/c1-14-8-9-39(13-21(45-3)28(32,33)34)27(43)24(14)40-12-18(22-19(30)10-17(44-2)11-20(22)31)23(26(40)42)38-25(41)15-4-6-16(7-5-15)46-29(35,36)37/h4-11,18,21,23H,12-13H2,1-3H3,(H,38,41)/t18-,21?,23-/m0/s1.

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 663.52 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).