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

C27H34F3N3O3 — CID 58118097

IUPAC1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N3O3/c1-19-3-8-23(9-4-19)32-13-15-33(16-14-32)26(34)18-35-24-10-5-21(6-11-24)31-22-7-12-25(20(2)17-22)36-27(28,29)30/h3-4,7-9,12,17,21,24,31H,5-6,10-11,13-16,18H2,1-2H3
InChIKeyOKFZPXHQWBQKCI-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.29
Rot. Bonds7

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

1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (PubChem CID 58118097) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
PubChem CID58118097
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N3O3/c1-19-3-8-23(9-4-19)32-13-15-33(16-14-32)26(34)18-35-24-10-5-21(6-11-24)31-22-7-12-25(20(2)17-22)36-27(28,29)30/h3-4,7-9,12,17,21,24,31H,5-6,10-11,13-16,18H2,1-2H3
InChIKeyOKFZPXHQWBQKCI-UHFFFAOYSA-N
XLogP5.29
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (CID 58118097) is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The InChIKey is OKFZPXHQWBQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-19-3-8-23(9-4-19)32-13-15-33(16-14-32)26(34)18-35-24-10-5-21(6-11-24)31-22-7-12-25(20(2)17-22)36-27(28,29)30/h3-4,7-9,12,17,21,24,31H,5-6,10-11,13-16,18H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone has a molecular weight of 505.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).