(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C25H21ClF6N2O3 — CID 87344574

About (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 87344574) has the molecular formula C25H21ClF6N2O3 and a molecular weight of 546.90 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 87344574
• Molecular Formula: C25H21ClF6N2O3
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.11
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(F)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C25H21ClF6N2O3/c1-23(2,3)10-17-24(11-33,14-8-7-12(26)9-16(14)28)18(13-5-4-6-15(27)19(13)29)20(34-17)21(35)37-22(36)25(30,31)32/h4-9,17-18,20,34H,10H2,1-3H3/t17-,18-,20+,24-/m0/s1
• InChIKey: FNTWCYDXGLIQOB-CSXBVJTASA-N
• XLogP: 5.71
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.90
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 87344574) is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(F)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The InChIKey is FNTWCYDXGLIQOB-CSXBVJTASA-N. The full InChI is InChI=1S/C25H21ClF6N2O3/c1-23(2,3)10-17-24(11-33,14-8-7-12(26)9-16(14)28)18(13-5-4-6-15(27)19(13)29)20(34-17)21(35)37-22(36)25(30,31)32/h4-9,17-18,20,34H,10H2,1-3H3/t17-,18-,20+,24-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 546.90 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 87344574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).