4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide

C31H29F8N3O4 — CID 87152041

About 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide

4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 87152041) has the molecular formula C31H29F8N3O4 and a molecular weight of 659.57 g/mol. Its IUPAC name is 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 87152041
• Molecular Formula: C31H29F8N3O4
• Molecular Weight: 659.57 g/mol
• Exact Mass: 659.20
• IUPAC Name: 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide
• SMILES: CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)N2CC(F)(F)CC2C(N)=O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
• InChI: InChI=1S/C31H29F8N3O4/c1-17(2)45-25-12-19(8-9-23(25)33)30(14-18-6-4-3-5-7-18,41-28(44)42-16-29(36,37)15-24(42)26(40)43)20-10-21(32)13-22(11-20)46-31(38,39)27(34)35/h3-13,17,24,27H,14-16H2,1-2H3,(H2,40,43)(H,41,44)/t24?,30-/m1/s1
• InChIKey: JQDODNIVSINVIX-BXFARTRRSA-N
• XLogP: 6.38
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.57
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide (CID 87152041) is 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide.

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

The canonical SMILES for 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide is CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)N2CC(F)(F)CC2C(N)=O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.

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

The InChIKey is JQDODNIVSINVIX-BXFARTRRSA-N. The full InChI is InChI=1S/C31H29F8N3O4/c1-17(2)45-25-12-19(8-9-23(25)33)30(14-18-6-4-3-5-7-18,41-28(44)42-16-29(36,37)15-24(42)26(40)43)20-10-21(32)13-22(11-20)46-31(38,39)27(34)35/h3-13,17,24,27H,14-16H2,1-2H3,(H2,40,43)(H,41,44)/t24?,30-/m1/s1.

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

4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 659.57 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 87152041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).