[2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate

C22H19Cl2F4N5O4 — CID 130349942

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

[2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate (PubChem CID 130349942) has the molecular formula C22H19Cl2F4N5O4 and a molecular weight of 564.32 g/mol. Its IUPAC name is [2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate.

Molecular Properties

• Compound Name: [2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate
• PubChem CID: 130349942
• Molecular Formula: C22H19Cl2F4N5O4
• Molecular Weight: 564.32 g/mol
• Exact Mass: 563.08
• IUPAC Name: [2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate
• SMILES: NC(=O)OCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1cccc(Cl)c1F
• InChI: InChI=1S/C22H19Cl2F4N5O4/c23-13-6-4-12(5-7-13)19-31-33(21(36)32(19)9-8-22(26,27)28)10-17(34)30-16(11-37-20(29)35)14-2-1-3-15(24)18(14)25/h1-7,16H,8-11H2,(H2,29,35)(H,30,34)
• InChIKey: KYLHNGGEUGMPHO-UHFFFAOYSA-N
• XLogP: 4.06
• 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	564.32
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate (CID 130349942) is [2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate.

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

The canonical SMILES for [2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate is NC(=O)OCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1cccc(Cl)c1F.

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

The InChIKey is KYLHNGGEUGMPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F4N5O4/c23-13-6-4-12(5-7-13)19-31-33(21(36)32(19)9-8-22(26,27)28)10-17(34)30-16(11-37-20(29)35)14-2-1-3-15(24)18(14)25/h1-7,16H,8-11H2,(H2,29,35)(H,30,34).

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

[2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate has a molecular weight of 564.32 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate is sourced from PubChem (CID 130349942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).