[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate

C27H26F3N7O3 — CID 145236382

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 145236382) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate
• PubChem CID: 145236382
• Molecular Formula: C27H26F3N7O3
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.20
• IUPAC Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate
• SMILES: [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NCC(C)(C)O
• InChI: InChI=1S/C27H26F3N7O3/c1-26(2,39)14-34-19-12-16(27(28,29)30)13-33-21(19)22(31)40-25(32)37-23-24(38)35-18-11-7-6-10-17(18)20(36-23)15-8-4-3-5-9-15/h3-13,23,31,34,39H,14H2,1-2H3,(H2,32,37)(H,35,38)/b31-22+
• InChIKey: QUXHEBVFNJAUCO-DFKUXCBWSA-N
• XLogP: 3.76
• TPSA: 158.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?

The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate (CID 145236382) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate.

What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?

The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NCC(C)(C)O.

What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?

The InChIKey is QUXHEBVFNJAUCO-DFKUXCBWSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-26(2,39)14-34-19-12-16(27(28,29)30)13-33-21(19)22(31)40-25(32)37-23-24(38)35-18-11-7-6-10-17(18)20(36-23)15-8-4-3-5-9-15/h3-13,23,31,34,39H,14H2,1-2H3,(H2,32,37)(H,35,38)/b31-22+.

What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate?

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 553.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 145236382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).