1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione

C26H31F3N4O4S — CID 58118404

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
SMILESCOc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H31F3N4O4S/c1-36-21-9-5-20(6-10-21)31-12-14-32(15-13-31)25(38)17-37-22-7-2-18(3-8-22)30-19-4-11-24(33(34)35)23(16-19)26(27,28)29/h4-6,9-11,16,18,22,30H,2-3,7-8,12-15,17H2,1H3
InChIKeyUZFYVESTMKEWRC-UHFFFAOYSA-N
MW552.62 g/mol
LogP5.51
Rot. Bonds8

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (PubChem CID 58118404) has the molecular formula C26H31F3N4O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
PubChem CID58118404
Molecular FormulaC26H31F3N4O4S
Molecular Weight552.62 g/mol
Exact Mass552.20
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
SMILESCOc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H31F3N4O4S/c1-36-21-9-5-20(6-10-21)31-12-14-32(15-13-31)25(38)17-37-22-7-2-18(3-8-22)30-19-4-11-24(33(34)35)23(16-19)26(27,28)29/h4-6,9-11,16,18,22,30H,2-3,7-8,12-15,17H2,1H3
InChIKeyUZFYVESTMKEWRC-UHFFFAOYSA-N
XLogP5.51
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (CID 58118404) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is COc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The InChIKey is UZFYVESTMKEWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4S/c1-36-21-9-5-20(6-10-21)31-12-14-32(15-13-31)25(38)17-37-22-7-2-18(3-8-22)30-19-4-11-24(33(34)35)23(16-19)26(27,28)29/h4-6,9-11,16,18,22,30H,2-3,7-8,12-15,17H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione has a molecular weight of 552.62 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is sourced from PubChem (CID 58118404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).