(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate

C24H20Cl2F4N2O3 — CID 87344672

About (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate (PubChem CID 87344672) has the molecular formula C24H20Cl2F4N2O3 and a molecular weight of 531.33 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate
• PubChem CID: 87344672
• Molecular Formula: C24H20Cl2F4N2O3
• Molecular Weight: 531.33 g/mol
• Exact Mass: 530.08
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate
• SMILES: CC(C)(C)[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H20Cl2F4N2O3/c1-22(2,3)20-23(11-31,12-7-9-13(25)10-8-12)16(14-5-4-6-15(26)17(14)27)18(32-20)19(33)35-21(34)24(28,29)30/h4-10,16,18,20,32H,1-3H3/t16-,18+,20-,23+/m0/s1
• InChIKey: XYDIGRCHJIMPTI-KZHMMYNISA-N
• XLogP: 5.70
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.33
LogP ≤ 5	5.70
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)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate (CID 87344672) is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate is CC(C)(C)[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate?

The InChIKey is XYDIGRCHJIMPTI-KZHMMYNISA-N. The full InChI is InChI=1S/C24H20Cl2F4N2O3/c1-22(2,3)20-23(11-31,12-7-9-13(25)10-8-12)16(14-5-4-6-15(26)17(14)27)18(32-20)19(33)35-21(34)24(28,29)30/h4-10,16,18,20,32H,1-3H3/t16-,18+,20-,23+/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate?

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate has a molecular weight of 531.33 g/mol, XLogP of 5.70, 3 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)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate is sourced from PubChem (CID 87344672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).