2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one

C28H37F3N4O2 — CID 143820588

About 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 143820588) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one
• PubChem CID: 143820588
• Molecular Formula: C28H37F3N4O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one
• SMILES: CCC(OC1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc(C)cc2)CC1
• InChI: InChI=1S/C28H37F3N4O2/c1-3-26(27(36)35-16-14-34(15-17-35)22-9-4-19(2)5-10-22)37-23-11-6-20(7-12-23)33-21-8-13-25(32)24(18-21)28(29,30)31/h4-5,8-10,13,18,20,23,26,33H,3,6-7,11-12,14-17,32H2,1-2H3
• InChIKey: MFVHJSXRPURRCF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-(4-methylphenyl)piperazin-1-yl]butan-1-one?

The IUPAC name of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one (CID 143820588) is 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one is CCC(OC1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc(C)cc2)CC1.

What is the InChIKey of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one?

The InChIKey is MFVHJSXRPURRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O2/c1-3-26(27(36)35-16-14-34(15-17-35)22-9-4-19(2)5-10-22)37-23-11-6-20(7-12-23)33-21-8-13-25(32)24(18-21)28(29,30)31/h4-5,8-10,13,18,20,23,26,33H,3,6-7,11-12,14-17,32H2,1-2H3.

What are the key properties of 2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one?

2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 518.62 g/mol, XLogP of 5.46, 7 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-methylphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 143820588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).