1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone

C26H30F3N3O5 — CID 58118111

IUPAC1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H30F3N3O5/c1-18-2-4-19(5-3-18)30-12-14-31(15-13-30)25(33)17-36-20-6-8-21(9-7-20)37-22-10-11-24(32(34)35)23(16-22)26(27,28)29/h2-5,10-11,16,20-21H,6-9,12-15,17H2,1H3
InChIKeyJPGOZAUOLLQTMX-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.98
Rot. Bonds7

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

1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone (PubChem CID 58118111) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
PubChem CID58118111
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H30F3N3O5/c1-18-2-4-19(5-3-18)30-12-14-31(15-13-30)25(33)17-36-20-6-8-21(9-7-20)37-22-10-11-24(32(34)35)23(16-22)26(27,28)29/h2-5,10-11,16,20-21H,6-9,12-15,17H2,1H3
InChIKeyJPGOZAUOLLQTMX-UHFFFAOYSA-N
XLogP4.98
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone (CID 58118111) is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone is Cc1ccc(N2CCN(C(=O)COC3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
The InChIKey is JPGOZAUOLLQTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-18-2-4-19(5-3-18)30-12-14-31(15-13-30)25(33)17-36-20-6-8-21(9-7-20)37-22-10-11-24(32(34)35)23(16-22)26(27,28)29/h2-5,10-11,16,20-21H,6-9,12-15,17H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone has a molecular weight of 521.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).