4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C27H25ClF3N3O4 — CID 169319399

About 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319399) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319399
• Molecular Formula: C27H25ClF3N3O4
• Molecular Weight: 547.96 g/mol
• Exact Mass: 547.15
• IUPAC Name: 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1ccc([C@@H]2CN(c3c(C)ccn(CCC(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H25ClF3N3O4/c1-16-11-13-33(14-12-27(29,30)31)26(37)23(16)34-15-21(17-5-9-20(38-2)10-6-17)22(25(34)36)32-24(35)18-3-7-19(28)8-4-18/h3-11,13,21-22H,12,14-15H2,1-2H3,(H,32,35)/t21-,22-/m0/s1
• InChIKey: DLJQQHFJNPWEEE-VXKWHMMOSA-N
• XLogP: 4.70
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319399) is 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1ccc([C@@H]2CN(c3c(C)ccn(CCC(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is DLJQQHFJNPWEEE-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4/c1-16-11-13-33(14-12-27(29,30)31)26(37)23(16)34-15-21(17-5-9-20(38-2)10-6-17)22(25(34)36)32-24(35)18-3-7-19(28)8-4-18/h3-11,13,21-22H,12,14-15H2,1-2H3,(H,32,35)/t21-,22-/m0/s1.

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

4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 547.96 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).