[1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid

C22H20Cl2F3N5O4 — CID 118040939

About [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid

[1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid (PubChem CID 118040939) has the molecular formula C22H20Cl2F3N5O4 and a molecular weight of 546.33 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid
• PubChem CID: 118040939
• Molecular Formula: C22H20Cl2F3N5O4
• Molecular Weight: 546.33 g/mol
• Exact Mass: 545.08
• IUPAC Name: [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid
• SMILES: O=C(O)NC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1Cl
• InChI: InChI=1S/C22H20Cl2F3N5O4/c23-14-7-5-13(6-8-14)19-30-32(21(36)31(19)10-9-22(25,26)27)12-18(33)28-11-17(29-20(34)35)15-3-1-2-4-16(15)24/h1-8,17,29H,9-12H2,(H,28,33)(H,34,35)
• InChIKey: ABOJVRUHMWGXNL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 118.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.33
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid?

The IUPAC name of [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid (CID 118040939) is [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid.

What is the SMILES notation for [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid?

The canonical SMILES for [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid is O=C(O)NC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1Cl.

What is the InChIKey of [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid?

The InChIKey is ABOJVRUHMWGXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O4/c23-14-7-5-13(6-8-14)19-30-32(21(36)31(19)10-9-22(25,26)27)12-18(33)28-11-17(29-20(34)35)15-3-1-2-4-16(15)24/h1-8,17,29H,9-12H2,(H,28,33)(H,34,35).

What are the key properties of [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid?

[1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid has a molecular weight of 546.33 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 118040939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).