(2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide

C28H24F7N3O3 — CID 89019107

About (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide

(2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 89019107) has the molecular formula C28H24F7N3O3 and a molecular weight of 583.50 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 89019107
• Molecular Formula: C28H24F7N3O3
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.17
• IUPAC Name: (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide
• SMILES: COc1cc([C@@](Cc2ccccc2)(NC(=O)N2CC(F)(F)C[C@H]2C(N)=O)c2cc(F)cc(C(F)(F)F)c2)ccc1F
• InChI: InChI=1S/C28H24F7N3O3/c1-41-23-12-17(7-8-21(23)30)27(13-16-5-3-2-4-6-16,18-9-19(28(33,34)35)11-20(29)10-18)37-25(40)38-15-26(31,32)14-22(38)24(36)39/h2-12,22H,13-15H2,1H3,(H2,36,39)(H,37,40)/t22-,27+/m0/s1
• InChIKey: JGANOEUARAXMLG-WXVAWEFUSA-N
• XLogP: 5.38
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide (CID 89019107) is (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide is COc1cc([C@@](Cc2ccccc2)(NC(=O)N2CC(F)(F)C[C@H]2C(N)=O)c2cc(F)cc(C(F)(F)F)c2)ccc1F.

What is the InChIKey of (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is JGANOEUARAXMLG-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H24F7N3O3/c1-41-23-12-17(7-8-21(23)30)27(13-16-5-3-2-4-6-16,18-9-19(28(33,34)35)11-20(29)10-18)37-25(40)38-15-26(31,32)14-22(38)24(36)39/h2-12,22H,13-15H2,1H3,(H2,36,39)(H,37,40)/t22-,27+/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide?

(2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 583.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 89019107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).