ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate

C30H38F3N3O4 — CID 58118271

IUPACethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H38F3N3O4/c1-3-39-29(38)21-5-8-22(9-6-21)34-24-14-16-36(17-15-24)28(37)19-40-26-12-10-23(11-13-26)35-25-7-4-20(2)27(18-25)30(31,32)33/h4-9,18,23-24,26,34-35H,3,10-17,19H2,1-2H3
InChIKeyQKXSXQKAGLDANT-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.03
Rot. Bonds9

About ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate

ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate (PubChem CID 58118271) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
PubChem CID58118271
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Nameethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H38F3N3O4/c1-3-39-29(38)21-5-8-22(9-6-21)34-24-14-16-36(17-15-24)28(37)19-40-26-12-10-23(11-13-26)35-25-7-4-20(2)27(18-25)30(31,32)33/h4-9,18,23-24,26,34-35H,3,10-17,19H2,1-2H3
InChIKeyQKXSXQKAGLDANT-UHFFFAOYSA-N
XLogP6.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate with MolForge

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Related Compounds

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
CID 143820573
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118251
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 143820553
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 88984046
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate (CID 58118271) is ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate?
The InChIKey is QKXSXQKAGLDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O4/c1-3-39-29(38)21-5-8-22(9-6-21)34-24-14-16-36(17-15-24)28(37)19-40-26-12-10-23(11-13-26)35-25-7-4-20(2)27(18-25)30(31,32)33/h4-9,18,23-24,26,34-35H,3,10-17,19H2,1-2H3.
What are the key properties of ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate?
ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate has a molecular weight of 561.65 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate is sourced from PubChem (CID 58118271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).