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

C24H21Cl2F4N3O3 — CID 87288273

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

(2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 87288273) has the molecular formula C24H21Cl2F4N3O3 and a molecular weight of 546.35 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 87288273
• Molecular Formula: C24H21Cl2F4N3O3
• Molecular Weight: 546.35 g/mol
• Exact Mass: 545.09
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-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(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cn1
• InChI: InChI=1S/C24H21Cl2F4N3O3/c1-22(2,3)9-16-23(11-31,15-8-7-12(25)10-32-15)17(13-5-4-6-14(26)18(13)27)19(33-16)20(34)36-21(35)24(28,29)30/h4-8,10,16-17,19,33H,9H2,1-3H3/t16-,17-,19+,23-/m0/s1
• InChIKey: BKEUHRAJYANPFQ-QQSSDERHSA-N
• XLogP: 5.48
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.35
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 87288273) is (2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-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(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cn1.

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

The InChIKey is BKEUHRAJYANPFQ-QQSSDERHSA-N. The full InChI is InChI=1S/C24H21Cl2F4N3O3/c1-22(2,3)9-16-23(11-31,15-8-7-12(25)10-32-15)17(13-5-4-6-14(26)18(13)27)19(33-16)20(34)36-21(35)24(28,29)30/h4-8,10,16-17,19,33H,9H2,1-3H3/t16-,17-,19+,23-/m0/s1.

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

(2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 546.35 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 87288273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).