1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C54H68F6N6O4 — CID 159532281

IUPAC1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/2C27H34F3N3O2/c2*1-19-3-9-23(10-4-19)32-13-15-33(16-14-32)26(34)18-35-24-11-7-21(8-12-24)31-22-6-5-20(2)25(17-22)27(28,29)30/h2*3-6,9-10,17,21,24,31H,7-8,11-16,18H2,1-2H3
InChIKeyMDDOTNORACJSJN-UHFFFAOYSA-N
MW979.16 g/mol
LogP10.82
Rot. Bonds12

About 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 159532281) has the molecular formula C54H68F6N6O4 and a molecular weight of 979.16 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID159532281
Molecular FormulaC54H68F6N6O4
Molecular Weight979.16 g/mol
Exact Mass978.52
IUPAC Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/2C27H34F3N3O2/c2*1-19-3-9-23(10-4-19)32-13-15-33(16-14-32)26(34)18-35-24-11-7-21(8-12-24)31-22-6-5-20(2)25(17-22)27(28,29)30/h2*3-6,9-10,17,21,24,31H,7-8,11-16,18H2,1-2H3
InChIKeyMDDOTNORACJSJN-UHFFFAOYSA-N
XLogP10.82
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.16
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone with MolForge

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Related Compounds

US9789100, Example 21
CID 139208339
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 44194036
1-[2,5-Dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194127
4-[[4-[2-Oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44194421
4-[[4-[2-[4-(4-Tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44194422
1-[4-[2,3-Dimethyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194882
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone
CID 44195160
1-[trans-2,5-Dimethyl-4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-2-[trans-4-(4-nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-ethanone
CID 57383380
2-[4-[4-Methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone
CID 58117969
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58117972
1-[4-(3-Methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58117976
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-2-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58117987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 159532281) is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is MDDOTNORACJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H34F3N3O2/c2*1-19-3-9-23(10-4-19)32-13-15-33(16-14-32)26(34)18-35-24-11-7-21(8-12-24)31-22-6-5-20(2)25(17-22)27(28,29)30/h2*3-6,9-10,17,21,24,31H,7-8,11-16,18H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 979.16 g/mol, XLogP of 10.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 159532281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).