1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane

C₁₆H₁₅ClF₃N₅O₂ — CID 26448463

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane (PubChem CID 26448463) has the molecular formula C₁₆H₁₅ClF₃N₅O₂ and a molecular weight of 401.78 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
• PubChem CID: 26448463
• Molecular Formula: C₁₆H₁₅ClF₃N₅O₂
• Molecular Weight: 401.78 g/mol
• Exact Mass: 401.09
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
• SMILES: O=[N+]([O-])c1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc1
• InChI: InChI=1S/C16H15ClF3N5O2/c17-13-8-11(16(18,19)20)9-22-15(13)24-5-1-4-23(6-7-24)14-3-2-12(10-21-14)25(26)27/h2-3,8-10H,1,4-7H2
• InChIKey: QGFCZZUMUBYQQG-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 75.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.78
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?

The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane (CID 26448463) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane.

What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?

The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane is O=[N+]([O-])c1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc1.

What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?

The InChIKey is QGFCZZUMUBYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c17-13-8-11(16(18,19)20)9-22-15(13)24-5-1-4-23(6-7-24)14-3-2-12(10-21-14)25(26)27/h2-3,8-10H,1,4-7H2.

What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane has a molecular weight of 401.78 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 26448463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 26448463 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.