3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C24H19F3N4O4S — CID 160504767

About 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 160504767) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 160504767
• Molecular Formula: C24H19F3N4O4S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.11
• IUPAC Name: 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F
• InChI: InChI=1S/C24H19F3N4O4S/c1-36(34,35)24-19(26)21(18(25)22(27)31-24)28-12-14(32)11-17-23(33)30-16-10-6-5-9-15(16)20(29-17)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33)
• InChIKey: PSEUEPCFXYXWPH-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 117.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 160504767) is 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.

What is the InChIKey of 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is PSEUEPCFXYXWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c1-36(34,35)24-19(26)21(18(25)22(27)31-24)28-12-14(32)11-17-23(33)30-16-10-6-5-9-15(16)20(29-17)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33).

What are the key properties of 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 516.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 160504767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).