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

C26H29ClF3N7O3 — CID 142564600

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

2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-ethyl-N-propan-2-ylbenzamide (PubChem CID 142564600) has the molecular formula C26H29ClF3N7O3 and a molecular weight of 580.01 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-ethyl-N-propan-2-ylbenzamide.

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-ethyl-N-propan-2-ylbenzamide
• PubChem CID: 142564600
• Molecular Formula: C26H29ClF3N7O3
• Molecular Weight: 580.01 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-ethyl-N-propan-2-ylbenzamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2ccccc2C(=O)N(CC)C(C)C)n1
• InChI: InChI=1S/C26H29ClF3N7O3/c1-4-35(16(2)3)24(39)19-7-5-6-8-20(19)37-15-33-22(34-37)13-32-25(40)36(14-21(38)26(28,29)30)23(31)17-9-11-18(27)12-10-17/h5-12,15-16,21,31,38H,4,13-14H2,1-3H3,(H,32,40)/b31-23+/t21-/m0/s1
• InChIKey: BYWCSJZGUCMWGR-RZZXXWLPSA-N
• XLogP: 4.25
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.01
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-ethyl-N-propan-2-ylbenzamide?

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-ethyl-N-propan-2-ylbenzamide (CID 142564600) is 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-ethyl-N-propan-2-ylbenzamide.

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-ethyl-N-propan-2-ylbenzamide?

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-ethyl-N-propan-2-ylbenzamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2ccccc2C(=O)N(CC)C(C)C)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-ethyl-N-propan-2-ylbenzamide?

The InChIKey is BYWCSJZGUCMWGR-RZZXXWLPSA-N. The full InChI is InChI=1S/C26H29ClF3N7O3/c1-4-35(16(2)3)24(39)19-7-5-6-8-20(19)37-15-33-22(34-37)13-32-25(40)36(14-21(38)26(28,29)30)23(31)17-9-11-18(27)12-10-17/h5-12,15-16,21,31,38H,4,13-14H2,1-3H3,(H,32,40)/b31-23+/t21-/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-ethyl-N-propan-2-ylbenzamide?

2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-ethyl-N-propan-2-ylbenzamide has a molecular weight of 580.01 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-ethyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 142564600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).