N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C23H19ClF6N4O2 — CID 59631774

About N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 59631774) has the molecular formula C23H19ClF6N4O2 and a molecular weight of 532.87 g/mol. Its IUPAC name is N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 59631774
• Molecular Formula: C23H19ClF6N4O2
• Molecular Weight: 532.87 g/mol
• Exact Mass: 532.11
• IUPAC Name: N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
• SMILES: N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CC[C@H](NC(=O)C(F)(F)F)C2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H19ClF6N4O2/c24-16-3-1-2-4-17(16)33-18(11-19(31)22(25,26)27)13-5-7-14(8-6-13)20(35)34-10-9-15(12-34)32-21(36)23(28,29)30/h1-8,11,15H,9-10,12,31H2,(H,32,36)/b19-11-,33-18+/t15-/m0/s1
• InChIKey: IJPJGFRSWSIHMI-CHCJMFHHSA-N
• XLogP: 4.76
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 59631774) is N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CC[C@H](NC(=O)C(F)(F)F)C2)cc1)C(F)(F)F.

What is the InChIKey of N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The InChIKey is IJPJGFRSWSIHMI-CHCJMFHHSA-N. The full InChI is InChI=1S/C23H19ClF6N4O2/c24-16-3-1-2-4-17(16)33-18(11-19(31)22(25,26)27)13-5-7-14(8-6-13)20(35)34-10-9-15(12-34)32-21(36)23(28,29)30/h1-8,11,15H,9-10,12,31H2,(H,32,36)/b19-11-,33-18+/t15-/m0/s1.

What are the key properties of N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 532.87 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59631774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).