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

C28H23ClF5N7O3 — CID 142564738

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

2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]benzamide (PubChem CID 142564738) has the molecular formula C28H23ClF5N7O3 and a molecular weight of 635.98 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-[(3,4-difluorophenyl)methyl]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-[(3,4-difluorophenyl)methyl]benzamide
• PubChem CID: 142564738
• Molecular Formula: C28H23ClF5N7O3
• Molecular Weight: 635.98 g/mol
• Exact Mass: 635.15
• IUPAC Name: 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]benzamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2ccccc2C(=O)NCc2ccc(F)c(F)c2)n1
• InChI: InChI=1S/C28H23ClF5N7O3/c29-18-8-6-17(7-9-18)25(35)40(14-23(42)28(32,33)34)27(44)37-13-24-38-15-41(39-24)22-4-2-1-3-19(22)26(43)36-12-16-5-10-20(30)21(31)11-16/h1-11,15,23,35,42H,12-14H2,(H,36,43)(H,37,44)/b35-25+/t23-/m0/s1
• InChIKey: YEUCQCRKWSOJHU-QELYUFNNSA-N
• XLogP: 4.59
• TPSA: 136.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
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-[(3,4-difluorophenyl)methyl]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-[(3,4-difluorophenyl)methyl]benzamide (CID 142564738) is 2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]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-[(3,4-difluorophenyl)methyl]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-[(3,4-difluorophenyl)methyl]benzamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2ccccc2C(=O)NCc2ccc(F)c(F)c2)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-[(3,4-difluorophenyl)methyl]benzamide?

The InChIKey is YEUCQCRKWSOJHU-QELYUFNNSA-N. The full InChI is InChI=1S/C28H23ClF5N7O3/c29-18-8-6-17(7-9-18)25(35)40(14-23(42)28(32,33)34)27(44)37-13-24-38-15-41(39-24)22-4-2-1-3-19(22)26(43)36-12-16-5-10-20(30)21(31)11-16/h1-11,15,23,35,42H,12-14H2,(H,36,43)(H,37,44)/b35-25+/t23-/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-[(3,4-difluorophenyl)methyl]benzamide?

2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]benzamide has a molecular weight of 635.98 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 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-[(3,4-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 142564738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).