[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate

C23H20Cl2F3N5O4 — CID 66635656

About [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate

[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate (PubChem CID 66635656) has the molecular formula C23H20Cl2F3N5O4 and a molecular weight of 558.34 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
• PubChem CID: 66635656
• Molecular Formula: C23H20Cl2F3N5O4
• Molecular Weight: 558.34 g/mol
• Exact Mass: 557.08
• IUPAC Name: [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
• SMILES: NC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C/C(F)(F)F)c1=O)c1ccccc1Cl
• InChI: InChI=1S/C23H20Cl2F3N5O4/c24-16-7-5-14(6-8-16)20-31-33(22(36)32(20)10-9-23(26,27)28)12-19(34)30-11-15(13-37-21(29)35)17-3-1-2-4-18(17)25/h1-10,15H,11-13H2,(H2,29,35)(H,30,34)/b10-9+
• InChIKey: JRDLQTVEFKGKOB-MDZDMXLPSA-N
• XLogP: 4.05
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.34
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

The IUPAC name of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate (CID 66635656) is [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate.

What is the SMILES notation for [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

The canonical SMILES for [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate is NC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C/C(F)(F)F)c1=O)c1ccccc1Cl.

What is the InChIKey of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

The InChIKey is JRDLQTVEFKGKOB-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20Cl2F3N5O4/c24-16-7-5-14(6-8-16)20-31-33(22(36)32(20)10-9-23(26,27)28)12-19(34)30-11-15(13-37-21(29)35)17-3-1-2-4-18(17)25/h1-10,15H,11-13H2,(H2,29,35)(H,30,34)/b10-9+.

What are the key properties of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate has a molecular weight of 558.34 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate is sourced from PubChem (CID 66635656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).