N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C20H20Cl2F6N6O — CID 2767087

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 2767087) has the molecular formula C20H20Cl2F6N6O and a molecular weight of 545.32 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
• PubChem CID: 2767087
• Molecular Formula: C20H20Cl2F6N6O
• Molecular Weight: 545.32 g/mol
• Exact Mass: 544.10
• IUPAC Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCCNc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C20H20Cl2F6N6O/c21-14-7-12(19(23,24)25)9-31-17(14)30-2-1-29-16(35)11-33-3-5-34(6-4-33)18-15(22)8-13(10-32-18)20(26,27)28/h7-10H,1-6,11H2,(H,29,35)(H,30,31)
• InChIKey: CXKHDAJJQRKHEB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.32
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 2767087) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCCNc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

The InChIKey is CXKHDAJJQRKHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F6N6O/c21-14-7-12(19(23,24)25)9-31-17(14)30-2-1-29-16(35)11-33-3-5-34(6-4-33)18-15(22)8-13(10-32-18)20(26,27)28/h7-10H,1-6,11H2,(H,29,35)(H,30,31).

What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 545.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 2767087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).