2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

C26H24ClF3N8O4 — CID 142564460

About 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide (PubChem CID 142564460) has the molecular formula C26H24ClF3N8O4 and a molecular weight of 604.98 g/mol. Its IUPAC name is 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• PubChem CID: 142564460
• Molecular Formula: C26H24ClF3N8O4
• Molecular Weight: 604.98 g/mol
• Exact Mass: 604.16
• IUPAC Name: 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2ccccc2C(=O)NC(C)c2ccon2)n1
• InChI: InChI=1S/C26H24ClF3N8O4/c1-15(19-10-11-42-36-19)34-24(40)18-4-2-3-5-20(18)38-14-33-22(35-38)12-32-25(41)37(13-21(39)26(28,29)30)23(31)16-6-8-17(27)9-7-16/h2-11,14-15,21,31,39H,12-13H2,1H3,(H,32,41)(H,34,40)/b31-23+/t15?,21-/m0/s1
• InChIKey: SHWACJSDQJGGNQ-HNVDPPGISA-N
• XLogP: 3.86
• TPSA: 162.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide?

The IUPAC name of 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide (CID 142564460) is 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide.

What is the SMILES notation for 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide?

The canonical SMILES for 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2ccccc2C(=O)NC(C)c2ccon2)n1.

What is the InChIKey of 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide?

The InChIKey is SHWACJSDQJGGNQ-HNVDPPGISA-N. The full InChI is InChI=1S/C26H24ClF3N8O4/c1-15(19-10-11-42-36-19)34-24(40)18-4-2-3-5-20(18)38-14-33-22(35-38)12-32-25(41)37(13-21(39)26(28,29)30)23(31)16-6-8-17(27)9-7-16/h2-11,14-15,21,31,39H,12-13H2,1H3,(H,32,41)(H,34,40)/b31-23+/t15?,21-/m0/s1.

What are the key properties of 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide?

2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide has a molecular weight of 604.98 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 142564460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).