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

C30H40F3N3O3 — CID 58118150

IUPAC1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C30H40F3N3O3/c1-21-19-24(9-14-27(21)39-30(31,32)33)34-23-7-12-26(13-8-23)38-20-28(37)36-17-15-35(16-18-36)25-10-5-22(6-11-25)29(2,3)4/h5-6,9-11,14,19,23,26,34H,7-8,12-13,15-18,20H2,1-4H3
InChIKeyFCKXHZFDBMAQPM-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.28
Rot. Bonds7

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

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (PubChem CID 58118150) 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-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
PubChem CID58118150
Molecular FormulaC30H40F3N3O3
Molecular Weight547.66 g/mol
Exact Mass547.30
IUPAC Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C30H40F3N3O3/c1-21-19-24(9-14-27(21)39-30(31,32)33)34-23-7-12-26(13-8-23)38-20-28(37)36-17-15-35(16-18-36)25-10-5-22(6-11-25)29(2,3)4/h5-6,9-11,14,19,23,26,34H,7-8,12-13,15-18,20H2,1-4H3
InChIKeyFCKXHZFDBMAQPM-UHFFFAOYSA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (CID 58118150) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The InChIKey is FCKXHZFDBMAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O3/c1-21-19-24(9-14-27(21)39-30(31,32)33)34-23-7-12-26(13-8-23)38-20-28(37)36-17-15-35(16-18-36)25-10-5-22(6-11-25)29(2,3)4/h5-6,9-11,14,19,23,26,34H,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-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone has a molecular weight of 547.66 g/mol, XLogP of 6.28, 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-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).