1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline

C62H84F6N8O7 — CID 158913825

IUPAC1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(N2CCC(C(=O)O)CC2)cc1.CN(CC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)C1CCN(c2ccc(C(C)(C)C)cc2)CC1.CNCC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H41F3N4O3.C16H23NO2.C15H20F3N3O2/c1-30(2,3)23-7-12-26(13-8-23)37-17-15-22(16-18-37)29(39)36(4)20-21-5-9-24(10-6-21)35-25-11-14-28(38(40)41)27(19-25)31(32,33)34;1-16(2,3)13-4-6-14(7-5-13)17-10-8-12(9-11-17)15(18)19;1-19-9-10-2-4-11(5-3-10)20-12-6-7-14(21(22)23)13(8-12)15(16,17)18/h7-8,11-14,19,21-22,24,35H,5-6,9-10,15-18,20H2,1-4H3;4-7,12H,8-11H2,1-3H3,(H,18,19);6-8,10-11,19-20H,2-5,9H2,1H3
InChIKeyJGZDWEGVCKLCLN-UHFFFAOYSA-N
MW1167.39 g/mol
LogP14.35
Rot. Bonds14

About 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline

1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 158913825) has the molecular formula C62H84F6N8O7 and a molecular weight of 1167.39 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID158913825
Molecular FormulaC62H84F6N8O7
Molecular Weight1167.39 g/mol
Exact Mass1166.64
IUPAC Name1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(N2CCC(C(=O)O)CC2)cc1.CN(CC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)C1CCN(c2ccc(C(C)(C)C)cc2)CC1.CNCC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H41F3N4O3.C16H23NO2.C15H20F3N3O2/c1-30(2,3)23-7-12-26(13-8-23)37-17-15-22(16-18-37)29(39)36(4)20-21-5-9-24(10-6-21)35-25-11-14-28(38(40)41)27(19-25)31(32,33)34;1-16(2,3)13-4-6-14(7-5-13)17-10-8-12(9-11-17)15(18)19;1-19-9-10-2-4-11(5-3-10)20-12-6-7-14(21(22)23)13(8-12)15(16,17)18/h7-8,11-14,19,21-22,24,35H,5-6,9-10,15-18,20H2,1-4H3;4-7,12H,8-11H2,1-3H3,(H,18,19);6-8,10-11,19-20H,2-5,9H2,1H3
InChIKeyJGZDWEGVCKLCLN-UHFFFAOYSA-N
XLogP14.35
TPSA186.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.39
LogP ≤ 514.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline with MolForge

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Related Compounds

4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide
CID 162556967
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118430
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane
CID 162261798
N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 58577092
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
CID 58118171
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
CID 160640539
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline (CID 158913825) is 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline is CC(C)(C)c1ccc(N2CCC(C(=O)O)CC2)cc1.CN(CC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)C1CCN(c2ccc(C(C)(C)C)cc2)CC1.CNCC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is JGZDWEGVCKLCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4O3.C16H23NO2.C15H20F3N3O2/c1-30(2,3)23-7-12-26(13-8-23)37-17-15-22(16-18-37)29(39)36(4)20-21-5-9-24(10-6-21)35-25-11-14-28(38(40)41)27(19-25)31(32,33)34;1-16(2,3)13-4-6-14(7-5-13)17-10-8-12(9-11-17)15(18)19;1-19-9-10-2-4-11(5-3-10)20-12-6-7-14(21(22)23)13(8-12)15(16,17)18/h7-8,11-14,19,21-22,24,35H,5-6,9-10,15-18,20H2,1-4H3;4-7,12H,8-11H2,1-3H3,(H,18,19);6-8,10-11,19-20H,2-5,9H2,1H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 1167.39 g/mol, XLogP of 14.35, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 158913825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).