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

C23H17F3N6O2 — CID 138514936

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)14-10-11-17(29-12-14)19(27)34-22(28)32-20-21(33)30-16-9-5-4-8-15(16)18(31-20)13-6-2-1-3-7-13/h1-12,20,27H,(H2,28,32)(H,30,33)/b27-19+
InChIKeyKYEKUTZFVOPMRU-ZXVVBBHZSA-N
MW466.42 g/mol
LogP3.57
Rot. Bonds3

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 138514936) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate
PubChem CID138514936
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)14-10-11-17(29-12-14)19(27)34-22(28)32-20-21(33)30-16-9-5-4-8-15(16)18(31-20)13-6-2-1-3-7-13/h1-12,20,27H,(H2,28,32)(H,30,33)/b27-19+
InChIKeyKYEKUTZFVOPMRU-ZXVVBBHZSA-N
XLogP3.57
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate (CID 138514936) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 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] 5-(trifluoromethyl)pyridine-2-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate?
The InChIKey is KYEKUTZFVOPMRU-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H17F3N6O2/c24-23(25,26)14-10-11-17(29-12-14)19(27)34-22(28)32-20-21(33)30-16-9-5-4-8-15(16)18(31-20)13-6-2-1-3-7-13/h1-12,20,27H,(H2,28,32)(H,30,33)/b27-19+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 466.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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] 5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 138514936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).