1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C30H36F6N6O3 — CID 118654342

IUPAC1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(C)(CN=[N+]=[N-])c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H36F6N6O3/c1-28(2,19-38-40-37)20-3-8-23(9-4-20)41-13-15-42(16-14-41)27(43)18-44-24-10-5-21(6-11-24)39-22-7-12-26(45-30(34,35)36)25(17-22)29(31,32)33/h3-4,7-9,12,17,21,24,39H,5-6,10-11,13-16,18-19H2,1-2H3
InChIKeyWTNPFMULYPGNCG-UHFFFAOYSA-N
MW642.65 g/mol
LogP7.28
Rot. Bonds10

About 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 118654342) has the molecular formula C30H36F6N6O3 and a molecular weight of 642.65 g/mol. Its IUPAC name is 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID118654342
Molecular FormulaC30H36F6N6O3
Molecular Weight642.65 g/mol
Exact Mass642.28
IUPAC Name1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(C)(CN=[N+]=[N-])c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H36F6N6O3/c1-28(2,19-38-40-37)20-3-8-23(9-4-20)41-13-15-42(16-14-41)27(43)18-44-24-10-5-21(6-11-24)39-22-7-12-26(45-30(34,35)36)25(17-22)29(31,32)33/h3-4,7-9,12,17,21,24,39H,5-6,10-11,13-16,18-19H2,1-2H3
InChIKeyWTNPFMULYPGNCG-UHFFFAOYSA-N
XLogP7.28
TPSA102.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 118654342) is 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CC(C)(CN=[N+]=[N-])c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is WTNPFMULYPGNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N6O3/c1-28(2,19-38-40-37)20-3-8-23(9-4-20)41-13-15-42(16-14-41)27(43)18-44-24-10-5-21(6-11-24)39-22-7-12-26(45-30(34,35)36)25(17-22)29(31,32)33/h3-4,7-9,12,17,21,24,39H,5-6,10-11,13-16,18-19H2,1-2H3.
What are the key properties of 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 642.65 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-azido-2-methylpropan-2-yl)phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 118654342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).