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

C30H37F6N3O2S — CID 58118029

IUPAC1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
SMILESCC(C)(C)c1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H37F6N3O2S/c1-28(2,3)20-4-9-23(10-5-20)38-14-16-39(17-15-38)27(42)19-40-24-11-6-21(7-12-24)37-22-8-13-26(41-30(34,35)36)25(18-22)29(31,32)33/h4-5,8-10,13,18,21,24,37H,6-7,11-12,14-17,19H2,1-3H3
InChIKeyFONVHWMQKWHQDM-UHFFFAOYSA-N
MW617.70 g/mol
LogP7.79
Rot. Bonds7

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

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (PubChem CID 58118029) has the molecular formula C30H37F6N3O2S and a molecular weight of 617.70 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
PubChem CID58118029
Molecular FormulaC30H37F6N3O2S
Molecular Weight617.70 g/mol
Exact Mass617.25
IUPAC Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
SMILESCC(C)(C)c1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H37F6N3O2S/c1-28(2,3)20-4-9-23(10-5-20)38-14-16-39(17-15-38)27(42)19-40-24-11-6-21(7-12-24)37-22-8-13-26(41-30(34,35)36)25(18-22)29(31,32)33/h4-5,8-10,13,18,21,24,37H,6-7,11-12,14-17,19H2,1-3H3
InChIKeyFONVHWMQKWHQDM-UHFFFAOYSA-N
XLogP7.79
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 57.79
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': 'Thiocarbonyl_group', '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-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (CID 58118029) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is CC(C)(C)c1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc(OC(F)(F)F)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The InChIKey is FONVHWMQKWHQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F6N3O2S/c1-28(2,3)20-4-9-23(10-5-20)38-14-16-39(17-15-38)27(42)19-40-24-11-6-21(7-12-24)37-22-8-13-26(41-30(34,35)36)25(18-22)29(31,32)33/h4-5,8-10,13,18,21,24,37H,6-7,11-12,14-17,19H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione has a molecular weight of 617.70 g/mol, XLogP of 7.79, 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-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is sourced from PubChem (CID 58118029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).