1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C27H34F3N3O2 — CID 58117987

IUPAC1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)cc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N3O2/c1-19-3-8-22(9-4-19)32-13-15-33(16-14-32)26(34)18-35-23-10-6-21(7-11-23)31-25-12-5-20(2)17-24(25)27(28,29)30/h3-5,8-9,12,17,21,23,31H,6-7,10-11,13-16,18H2,1-2H3
InChIKeyJOTKJZFUJZDCHH-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.41
Rot. Bonds6

About 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58117987) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58117987
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)cc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N3O2/c1-19-3-8-22(9-4-19)32-13-15-33(16-14-32)26(34)18-35-23-10-6-21(7-11-23)31-25-12-5-20(2)17-24(25)27(28,29)30/h3-5,8-9,12,17,21,23,31H,6-7,10-11,13-16,18H2,1-2H3
InChIKeyJOTKJZFUJZDCHH-UHFFFAOYSA-N
XLogP5.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58117987) is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)cc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is JOTKJZFUJZDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-19-3-8-22(9-4-19)32-13-15-33(16-14-32)26(34)18-35-23-10-6-21(7-11-23)31-25-12-5-20(2)17-24(25)27(28,29)30/h3-5,8-9,12,17,21,23,31H,6-7,10-11,13-16,18H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 489.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).