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

C27H35F3N4O4 — CID 143820554

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

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 143820554) has the molecular formula C27H35F3N4O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 143820554
• Molecular Formula: C27H35F3N4O4
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.26
• IUPAC Name: 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N)c(C(F)(F)F)c4)CC3)CC2)cc1OC
• InChI: InChI=1S/C27H35F3N4O4/c1-36-24-10-6-20(16-25(24)37-2)33-11-13-34(14-12-33)26(35)17-38-21-7-3-18(4-8-21)32-19-5-9-23(31)22(15-19)27(28,29)30/h5-6,9-10,15-16,18,21,32H,3-4,7-8,11-14,17,31H2,1-2H3
• InChIKey: RYNCKXVOLWFJKD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 89.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (CID 143820554) is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N)c(C(F)(F)F)c4)CC3)CC2)cc1OC.

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

The InChIKey is RYNCKXVOLWFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4/c1-36-24-10-6-20(16-25(24)37-2)33-11-13-34(14-12-33)26(35)17-38-21-7-3-18(4-8-21)32-19-5-9-23(31)22(15-19)27(28,29)30/h5-6,9-10,15-16,18,21,32H,3-4,7-8,11-14,17,31H2,1-2H3.

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

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 536.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143820554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).