N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C28H27F4N3O7 — CID 169319040

About N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319040) has the molecular formula C28H27F4N3O7 and a molecular weight of 593.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169319040
• Molecular Formula: C28H27F4N3O7
• Molecular Weight: 593.53 g/mol
• Exact Mass: 593.18
• IUPAC Name: N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COCC(CO)n1cccc(N2C[C@@H](c3ccc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O
• InChI: InChI=1S/C28H27F4N3O7/c1-40-15-17(14-36)34-11-3-4-23(26(34)38)35-13-21(20-10-9-19(41-2)12-22(20)29)24(27(35)39)33-25(37)16-5-7-18(8-6-16)42-28(30,31)32/h3-12,17,21,24,36H,13-15H2,1-2H3,(H,33,37)/t17?,21-,24-/m0/s1
• InChIKey: WKRIXKFWSOVLSQ-URNDOALLSA-N
• XLogP: 3.00
• TPSA: 119.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319040) is N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COCC(CO)n1cccc(N2C[C@@H](c3ccc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O.

What is the InChIKey of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is WKRIXKFWSOVLSQ-URNDOALLSA-N. The full InChI is InChI=1S/C28H27F4N3O7/c1-40-15-17(14-36)34-11-3-4-23(26(34)38)35-13-21(20-10-9-19(41-2)12-22(20)29)24(27(35)39)33-25(37)16-5-7-18(8-6-16)42-28(30,31)32/h3-12,17,21,24,36H,13-15H2,1-2H3,(H,33,37)/t17?,21-,24-/m0/s1.

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

N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 593.53 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(1-hydroxy-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).