1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C17H15ClF3N5O4 — CID 27968751

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 27968751) has the molecular formula C17H15ClF3N5O4 and a molecular weight of 445.79 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
• PubChem CID: 27968751
• Molecular Formula: C17H15ClF3N5O4
• Molecular Weight: 445.79 g/mol
• Exact Mass: 445.08
• IUPAC Name: 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
• SMILES: O=C(COc1cccnc1[N+](=O)[O-])N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C17H15ClF3N5O4/c18-12-8-11(17(19,20)21)9-23-15(12)25-6-4-24(5-7-25)14(27)10-30-13-2-1-3-22-16(13)26(28)29/h1-3,8-9H,4-7,10H2
• InChIKey: IPAHAEUSXPJJHR-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 101.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.79
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?

The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 27968751) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?

The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is O=C(COc1cccnc1[N+](=O)[O-])N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?

The InChIKey is IPAHAEUSXPJJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O4/c18-12-8-11(17(19,20)21)9-23-15(12)25-6-4-24(5-7-25)14(27)10-30-13-2-1-3-22-16(13)26(28)29/h1-3,8-9H,4-7,10H2.

What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 445.79 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 27968751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).