1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C30H40F3N3O3 — CID 58118194

IUPAC1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H40F3N3O3/c1-29(2,3)21-5-10-24(11-6-21)35-15-17-36(18-16-35)28(37)20-39-25-12-7-22(8-13-25)34-23-9-14-27(38-4)26(19-23)30(31,32)33/h5-6,9-11,14,19,22,25,34H,7-8,12-13,15-18,20H2,1-4H3
InChIKeyCTBHIZCYVSRBGS-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.10
Rot. Bonds7

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118194) has the molecular formula C30H40F3N3O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118194
Molecular FormulaC30H40F3N3O3
Molecular Weight547.66 g/mol
Exact Mass547.30
IUPAC Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H40F3N3O3/c1-29(2,3)21-5-10-24(11-6-21)35-15-17-36(18-16-35)28(37)20-39-25-12-7-22(8-13-25)34-23-9-14-27(38-4)26(19-23)30(31,32)33/h5-6,9-11,14,19,22,25,34H,7-8,12-13,15-18,20H2,1-4H3
InChIKeyCTBHIZCYVSRBGS-UHFFFAOYSA-N
XLogP6.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118194) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is COc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is CTBHIZCYVSRBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O3/c1-29(2,3)21-5-10-24(11-6-21)35-15-17-36(18-16-35)28(37)20-39-25-12-7-22(8-13-25)34-23-9-14-27(38-4)26(19-23)30(31,32)33/h5-6,9-11,14,19,22,25,34H,7-8,12-13,15-18,20H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 547.66 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).