ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one

C27H31F3N4O — CID 158993089

About ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one

ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 158993089) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one
• PubChem CID: 158993089
• Molecular Formula: C27H31F3N4O
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.24
• IUPAC Name: ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one
• SMILES: CC.CC.Cc1nc(F)c(F)c(N(C)C2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1F
• InChI: InChI=1S/C23H19F3N4O.2C2H6/c1-13-17(24)20(18(25)21(26)27-13)30(3)22-23(31)29(2)16-12-8-7-11-15(16)19(28-22)14-9-5-4-6-10-14;2*1-2/h4-12,22H,1-3H3;2*1-2H3
• InChIKey: JQKFZOBGPJLBDB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 48.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?

The IUPAC name of ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 158993089) is ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one.

What is the SMILES notation for ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?

The canonical SMILES for ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one is CC.CC.Cc1nc(F)c(F)c(N(C)C2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1F.

What is the InChIKey of ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?

The InChIKey is JQKFZOBGPJLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O.2C2H6/c1-13-17(24)20(18(25)21(26)27-13)30(3)22-23(31)29(2)16-12-8-7-11-15(16)19(28-22)14-9-5-4-6-10-14;2*1-2/h4-12,22H,1-3H3;2*1-2H3.

What are the key properties of ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?

ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 484.57 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methyl-3-[methyl-(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 158993089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).