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

C25H22BrClF4N2O3 — CID 89120468

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

(2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 89120468) has the molecular formula C25H22BrClF4N2O3 and a molecular weight of 589.81 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 89120468
• Molecular Formula: C25H22BrClF4N2O3
• Molecular Weight: 589.81 g/mol
• Exact Mass: 588.04
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-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(Br)cc1
• InChI: InChI=1S/C25H22BrClF4N2O3/c1-23(2,3)11-17-24(12-32,13-7-9-14(26)10-8-13)18(15-5-4-6-16(27)19(15)28)20(33-17)21(34)36-22(35)25(29,30)31/h4-10,17-18,20,33H,11H2,1-3H3/t17-,18-,20-,24+/m0/s1
• InChIKey: BAHDSHQGNVHVFQ-MRBHHPDMSA-N
• XLogP: 6.20
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	6.20
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) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 89120468) is (2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-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(Br)cc1.

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

The InChIKey is BAHDSHQGNVHVFQ-MRBHHPDMSA-N. The full InChI is InChI=1S/C25H22BrClF4N2O3/c1-23(2,3)11-17-24(12-32,13-7-9-14(26)10-8-13)18(15-5-4-6-16(27)19(15)28)20(33-17)21(34)36-22(35)25(29,30)31/h4-10,17-18,20,33H,11H2,1-3H3/t17-,18-,20-,24+/m0/s1.

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

(2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 589.81 g/mol, XLogP of 6.20, 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) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 89120468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).