2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione

C28H35F3N4O3S — CID 58118171

IUPAC2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
SMILESCc1ccc(N2CCN(C(=S)C(C)(C)OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H35F3N4O3S/c1-19-4-9-22(10-5-19)33-14-16-34(17-15-33)26(39)27(2,3)38-23-11-6-20(7-12-23)32-21-8-13-25(35(36)37)24(18-21)28(29,30)31/h4-5,8-10,13,18,20,23,32H,6-7,11-12,14-17H2,1-3H3
InChIKeyLAOLERUVKLORID-UHFFFAOYSA-N
MW564.67 g/mol
LogP6.59
Rot. Bonds7

About 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione

2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione (PubChem CID 58118171) has the molecular formula C28H35F3N4O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
PubChem CID58118171
Molecular FormulaC28H35F3N4O3S
Molecular Weight564.67 g/mol
Exact Mass564.24
IUPAC Name2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
SMILESCc1ccc(N2CCN(C(=S)C(C)(C)OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H35F3N4O3S/c1-19-4-9-22(10-5-19)33-14-16-34(17-15-33)26(39)27(2,3)38-23-11-6-20(7-12-23)32-21-8-13-25(35(36)37)24(18-21)28(29,30)31/h4-5,8-10,13,18,20,23,32H,6-7,11-12,14-17H2,1-3H3
InChIKeyLAOLERUVKLORID-UHFFFAOYSA-N
XLogP6.59
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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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Related Compounds

2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58577185
N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide
CID 134166894
N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 73295788
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
CID 58576359
2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166961
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 143820577
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 134166842

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione?
The IUPAC name of 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione (CID 58118171) is 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione is Cc1ccc(N2CCN(C(=S)C(C)(C)OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione?
The InChIKey is LAOLERUVKLORID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O3S/c1-19-4-9-22(10-5-19)33-14-16-34(17-15-33)26(39)27(2,3)38-23-11-6-20(7-12-23)32-21-8-13-25(35(36)37)24(18-21)28(29,30)31/h4-5,8-10,13,18,20,23,32H,6-7,11-12,14-17H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione?
2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione has a molecular weight of 564.67 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione is sourced from PubChem (CID 58118171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).