2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate

C23H20Cl5F3N2O4 — CID 87241670

About 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate

2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate (PubChem CID 87241670) has the molecular formula C23H20Cl5F3N2O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 87241670
• Molecular Formula: C23H20Cl5F3N2O4
• Molecular Weight: 622.68 g/mol
• Exact Mass: 619.98
• IUPAC Name: 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(C(=O)CN[C@@H]2CN(C(=O)OCC(Cl)(Cl)Cl)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F
• InChI: InChI=1S/C23H20Cl5F3N2O4/c1-36-20-5-3-13(6-15(20)23(29,30)31)19(34)8-32-18-10-33(21(35)37-11-22(26,27)28)9-14(18)12-2-4-16(24)17(25)7-12/h2-7,14,18,32H,8-11H2,1H3/t14-,18+/m0/s1
• InChIKey: NLKKBGZKWLUEJY-KBXCAEBGSA-N
• XLogP: 6.77
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate (CID 87241670) is 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate is COc1ccc(C(=O)CN[C@@H]2CN(C(=O)OCC(Cl)(Cl)Cl)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.

What is the InChIKey of 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is NLKKBGZKWLUEJY-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H20Cl5F3N2O4/c1-36-20-5-3-13(6-15(20)23(29,30)31)19(34)8-32-18-10-33(21(35)37-11-22(26,27)28)9-14(18)12-2-4-16(24)17(25)7-12/h2-7,14,18,32H,8-11H2,1H3/t14-,18+/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?

2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 622.68 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87241670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).