N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide

C25H22F3N5O4 — CID 66658536

About N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide

N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 66658536) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

• Compound Name: N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide
• PubChem CID: 66658536
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide
• SMILES: NN(C(=O)C(O)C(NC(=O)c1ccc(OCC(F)(F)F)cc1)c1ccccc1)c1ccc2nc[nH]c2c1
• InChI: InChI=1S/C25H22F3N5O4/c26-25(27,28)13-37-18-9-6-16(7-10-18)23(35)32-21(15-4-2-1-3-5-15)22(34)24(36)33(29)17-8-11-19-20(12-17)31-14-30-19/h1-12,14,21-22,34H,13,29H2,(H,30,31)(H,32,35)
• InChIKey: CFOQURSBKHDGOU-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 133.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide?

The IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide (CID 66658536) is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide.

What is the SMILES notation for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide?

The canonical SMILES for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide is NN(C(=O)C(O)C(NC(=O)c1ccc(OCC(F)(F)F)cc1)c1ccccc1)c1ccc2nc[nH]c2c1.

What is the InChIKey of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide?

The InChIKey is CFOQURSBKHDGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c26-25(27,28)13-37-18-9-6-16(7-10-18)23(35)32-21(15-4-2-1-3-5-15)22(34)24(36)33(29)17-8-11-19-20(12-17)31-14-30-19/h1-12,14,21-22,34H,13,29H2,(H,30,31)(H,32,35).

What are the key properties of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide?

N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 513.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 66658536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).