2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C₂₆H₂₉ClF₆N₄O₂ — CID 143820551

About 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 143820551) has the molecular formula C₂₆H₂₉ClF₆N₄O₂ and a molecular weight of 578.99 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 143820551
• Molecular Formula: C₂₆H₂₉ClF₆N₄O₂
• Molecular Weight: 578.99 g/mol
• Exact Mass: 578.19
• IUPAC Name: 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• SMILES: Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C26H29ClF6N4O2/c27-22-7-4-18(14-20(22)25(28,29)30)36-9-11-37(12-10-36)24(38)15-39-19-5-1-16(2-6-19)35-17-3-8-23(34)21(13-17)26(31,32)33/h3-4,7-8,13-14,16,19,35H,1-2,5-6,9-12,15,34H2
• InChIKey: BHBGBZAIOKKABG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.99
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 143820551) is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

The InChIKey is BHBGBZAIOKKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF6N4O2/c27-22-7-4-18(14-20(22)25(28,29)30)36-9-11-37(12-10-36)24(38)15-39-19-5-1-16(2-6-19)35-17-3-8-23(34)21(13-17)26(31,32)33/h3-4,7-8,13-14,16,19,35H,1-2,5-6,9-12,15,34H2.

What are the key properties of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 578.99 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143820551 — identifiers, structure, computed properties (public domain)

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