2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone

C32H37ClF3N3O3 — CID 143820537

About 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone

2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 143820537) has the molecular formula C32H37ClF3N3O3 and a molecular weight of 604.11 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 143820537
• Molecular Formula: C32H37ClF3N3O3
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.25
• IUPAC Name: 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: C=C/C=C(\C=C)COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C32H37ClF3N3O3/c1-3-5-23(4-2)21-41-28-13-9-26(10-14-28)38-16-18-39(19-17-38)31(40)22-42-27-11-6-24(7-12-27)37-25-8-15-30(33)29(20-25)32(34,35)36/h3-5,8-10,13-15,20,24,27,37H,1-2,6-7,11-12,16-19,21-22H2/b23-5+
• InChIKey: ZCPJDKFMEKCPRV-MUDSWDHVSA-N
• XLogP: 7.12
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone (CID 143820537) is 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone is C=C/C=C(\C=C)COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1.

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

The InChIKey is ZCPJDKFMEKCPRV-MUDSWDHVSA-N. The full InChI is InChI=1S/C32H37ClF3N3O3/c1-3-5-23(4-2)21-41-28-13-9-26(10-14-28)38-16-18-39(19-17-38)31(40)22-42-27-11-6-24(7-12-27)37-25-8-15-30(33)29(20-25)32(34,35)36/h3-5,8-10,13-15,20,24,27,37H,1-2,6-7,11-12,16-19,21-22H2/b23-5+.

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

2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 604.11 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143820537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).